(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide

C22H19F4N5O2 — CID 16662709

IUPAC(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESN#Cc1ccc(N2C[C@@H]3CN(C(=O)NCc4ccc(F)cc4)CCN3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H19F4N5O2/c23-16-4-1-14(2-5-16)11-28-20(32)29-7-8-30-18(12-29)13-31(21(30)33)17-6-3-15(10-27)19(9-17)22(24,25)26/h1-6,9,18H,7-8,11-13H2,(H,28,32)/t18-/m0/s1
InChIKeyUEBHIYZDHYHJPB-SFHVURJKSA-N
MW461.42 g/mol
LogP3.55
Rot. Bonds3

About (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide

(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 16662709) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID16662709
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESN#Cc1ccc(N2C[C@@H]3CN(C(=O)NCc4ccc(F)cc4)CCN3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H19F4N5O2/c23-16-4-1-14(2-5-16)11-28-20(32)29-7-8-30-18(12-29)13-31(21(30)33)17-6-3-15(10-27)19(9-17)22(24,25)26/h1-6,9,18H,7-8,11-13H2,(H,28,32)/t18-/m0/s1
InChIKeyUEBHIYZDHYHJPB-SFHVURJKSA-N
XLogP3.55
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide
CID 16662651
N-benzyl-4-[4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-1-carboxamide
CID 171143135
(8aR)-N-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75536996
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
CID 175472038
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide
CID 128632274
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid
CID 69277916

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 16662709) is (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide is N#Cc1ccc(N2C[C@@H]3CN(C(=O)NCc4ccc(F)cc4)CCN3C2=O)cc1C(F)(F)F.
What is the InChIKey of (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is UEBHIYZDHYHJPB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c23-16-4-1-14(2-5-16)11-28-20(32)29-7-8-30-18(12-29)13-31(21(30)33)17-6-3-15(10-27)19(9-17)22(24,25)26/h1-6,9,18H,7-8,11-13H2,(H,28,32)/t18-/m0/s1.
What are the key properties of (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 16662709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).