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Figopitant

CAT: 0931-T69184-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69184-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
502422-74-4
Target
Others
Related Pathways
Others
Bioactivity
Figopitant is a tachykinin neurokinin-1 antagonist.
Smiles
[C@H](C(N(CCC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C)=O)(N2CCN(CC3CC3)CC2)C4=CC=CC=C4
Molecular Formula
C27H31F6N3O
Molecular Weight
527.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Figopitant

Figopitant is under investigation in clinical trial NCT02209714 (Safety, Tolerability and Pharmacodynamics After Oral Administration of BIIF 1149 BS in Healthy Male Volunteers).

CAS Number502422-74-4
PubChem CID9914857
IUPAC Name(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
Molecular FormulaC27H31F6N3O
Molecular Weight527.5
XLogP5.8
Topological Polar Surface Area26.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity719
SMILES
CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](C2=CC=CC=C2)N3CCN(CC3)CC4CC4
InChI
InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1
InChIKey
HUTHJVYJUPXHDF-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of Figopitant
CAS: 502422-74-4
CID: 9914857
Formula: C27H31F6N3O
MW: 527.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.5
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass527.23713159
Monoisotopic Mass527.23713159
Topological Polar Surface Area26.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5811734Figopitant

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