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

C22H23ClF3N3O2S — CID 46224653

IUPAC2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H23ClF3N3O2S/c1-2-11-32(30,31)28-10-9-19(15-28)29(18-8-7-16(13-27)21(23)12-18)14-17-5-3-4-6-20(17)22(24,25)26/h3-8,12,19H,2,9-11,14-15H2,1H3/t19-/m0/s1
InChIKeyYFCOZFVKDGNSQY-IBGZPJMESA-N
MW485.96 g/mol
LogP5.05
Rot. Bonds7

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

2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 46224653) has the molecular formula C22H23ClF3N3O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID46224653
Molecular FormulaC22H23ClF3N3O2S
Molecular Weight485.96 g/mol
Exact Mass485.12
IUPAC Name2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H23ClF3N3O2S/c1-2-11-32(30,31)28-10-9-19(15-28)29(18-8-7-16(13-27)21(23)12-18)14-17-5-3-4-6-20(17)22(24,25)26/h3-8,12,19H,2,9-11,14-15H2,1H3/t19-/m0/s1
InChIKeyYFCOZFVKDGNSQY-IBGZPJMESA-N
XLogP5.05
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 46224653) is 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is CCCS(=O)(=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-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is YFCOZFVKDGNSQY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClF3N3O2S/c1-2-11-32(30,31)28-10-9-19(15-28)29(18-8-7-16(13-27)21(23)12-18)14-17-5-3-4-6-20(17)22(24,25)26/h3-8,12,19H,2,9-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 485.96 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-propylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 46224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).