2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C23H23ClF3N3O — CID 46224687

IUPAC2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H23ClF3N3O/c1-15(2)22(31)29-10-9-19(14-29)30(18-8-7-16(12-28)21(24)11-18)13-17-5-3-4-6-20(17)23(25,26)27/h3-8,11,15,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyIMKBAQWLEDSCAP-IBGZPJMESA-N
MW449.90 g/mol
LogP5.49
Rot. Bonds5

About 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 46224687) has the molecular formula C23H23ClF3N3O and a molecular weight of 449.90 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID46224687
Molecular FormulaC23H23ClF3N3O
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC Name2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H23ClF3N3O/c1-15(2)22(31)29-10-9-19(14-29)30(18-8-7-16(12-28)21(24)11-18)13-17-5-3-4-6-20(17)23(25,26)27/h3-8,11,15,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyIMKBAQWLEDSCAP-IBGZPJMESA-N
XLogP5.49
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 46224687) is 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is CC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is IMKBAQWLEDSCAP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClF3N3O/c1-15(2)22(31)29-10-9-19(14-29)30(18-8-7-16(12-28)21(24)11-18)13-17-5-3-4-6-20(17)23(25,26)27/h3-8,11,15,19H,9-10,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 449.90 g/mol, XLogP of 5.49, 5 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-(2-methylpropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 46224687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).