2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile

C25H29ClF3N3O — CID 143704220

IUPAC2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile
SMILESCCC(C)CC(=O)N1CC[C@H](N(CC2CC=CC=C2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C25H29ClF3N3O/c1-3-17(2)12-24(33)31-11-10-21(16-31)32(20-9-8-18(14-30)23(26)13-20)15-19-6-4-5-7-22(19)25(27,28)29/h4-5,7-9,13,17,19,21H,3,6,10-12,15-16H2,1-2H3/t17?,19?,21-/m0/s1
InChIKeyOBBDXNPAHUFOEW-XTXLOEGASA-N
MW479.97 g/mol
LogP6.12
Rot. Bonds7

About 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile (PubChem CID 143704220) has the molecular formula C25H29ClF3N3O and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile
PubChem CID143704220
Molecular FormulaC25H29ClF3N3O
Molecular Weight479.97 g/mol
Exact Mass479.20
IUPAC Name2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile
SMILESCCC(C)CC(=O)N1CC[C@H](N(CC2CC=CC=C2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C25H29ClF3N3O/c1-3-17(2)12-24(33)31-11-10-21(16-31)32(20-9-8-18(14-30)23(26)13-20)15-19-6-4-5-7-22(19)25(27,28)29/h4-5,7-9,13,17,19,21H,3,6,10-12,15-16H2,1-2H3/t17?,19?,21-/m0/s1
InChIKeyOBBDXNPAHUFOEW-XTXLOEGASA-N
XLogP6.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile (CID 143704220) is 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile is CCC(C)CC(=O)N1CC[C@H](N(CC2CC=CC=C2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile?
The InChIKey is OBBDXNPAHUFOEW-XTXLOEGASA-N. The full InChI is InChI=1S/C25H29ClF3N3O/c1-3-17(2)12-24(33)31-11-10-21(16-31)32(20-9-8-18(14-30)23(26)13-20)15-19-6-4-5-7-22(19)25(27,28)29/h4-5,7-9,13,17,19,21H,3,6,10-12,15-16H2,1-2H3/t17?,19?,21-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile has a molecular weight of 479.97 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 143704220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).