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Orvepitant

CAT: 0013-GTR19210867-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210867-01Size:25 mg
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Description
Orvepitant is a potent and selective neurokinin-1 (NK1) receptor antagonist. Its research applications include investigating potential therapeutic roles in major depressive disorder, anxiety, and insomnia, supported by both in vitro binding assays and in vivo preclinical studies.
CAS Number
579475-18-6
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (N ([C@H] (C) C1=CC (C (F) (F) F) =CC (C (F) (F) F) =C1) C) (=O) N2[C@H] (C[C@H] (CC2) N3C[C@]4 (N (CC3) C (=O) CC4) [H]) C5=C (C) C=C (F) C=C5
Molecular Formula
C31H35F7N4O2
Molecular Weight
628.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Orvepitant

Orvepitant is an organic molecular entity.

CAS Number579475-18-6
PubChem CID9852175
IUPAC Name(2R,4S)-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
Molecular FormulaC31H35F7N4O2
Molecular Weight628.6
XLogP5.4
Topological Polar Surface Area47.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count44
Formal Charge0
Complexity1020
SMILES
CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5[C@H](C4)CCC5=O
InChI
InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
InChIKey
XWNBGDJPEXZSQM-VZOBGQTKSA-N
Chemical Structure
2D Structure
2D structure of Orvepitant
CAS: 579475-18-6
CID: 9852175
Formula: C31H35F7N4O2
MW: 628.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.6
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass628.26482351
Monoisotopic Mass628.26482351
Topological Polar Surface Area47.1 Ų
Heavy Atom Count44
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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