Research chemical
CAS Number: 579475-17-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
24969015
Exact Mass
628.264824
InChIKey
XWNBGDJPEXZSQM-QSEFLHEVSA-N
IUPAC Name
(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILES String
Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
NK1 receptor antagonist 2 is identified by CAS 579475-17-5, with molecular formula C31H35F7N4O2, molecular weight 628.6, InChIKey XWNBGDJPEXZSQM-QSEFLHEVSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
44
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
4
Ring count
5
Aromatic rings
2
Topological polar surface area
47.1 Ų
Computed LogP
6.8
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
NK1 receptor antagonist 2 (CAS 579475-17-5) is maintained as a commercial cas reference with formula C31H35F7N4O2, molecular weight 628. 60 g/mol, PubChem CID 24969015.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.