2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile

C22H22ClF3N2O2S — CID 71187642

IUPAC2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESCc1ccc(C(F)(F)F)cc1CC(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H22ClF3N2O2S/c1-14-3-6-19(22(24,25)26)9-18(14)10-20(15-4-5-16(12-27)21(23)11-15)17-7-8-28(13-17)31(2,29)30/h3-6,9,11,17,20H,7-8,10,13H2,1-2H3/t17-,20?/m0/s1
InChIKeyNSDBCFZIIFUYFB-DIMJTDRSSA-N
MW470.94 g/mol
LogP5.15
Rot. Bonds5

About 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile

2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile (PubChem CID 71187642) has the molecular formula C22H22ClF3N2O2S and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile
PubChem CID71187642
Molecular FormulaC22H22ClF3N2O2S
Molecular Weight470.94 g/mol
Exact Mass470.10
IUPAC Name2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESCc1ccc(C(F)(F)F)cc1CC(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H22ClF3N2O2S/c1-14-3-6-19(22(24,25)26)9-18(14)10-20(15-4-5-16(12-27)21(23)11-15)17-7-8-28(13-17)31(2,29)30/h3-6,9,11,17,20H,7-8,10,13H2,1-2H3/t17-,20?/m0/s1
InChIKeyNSDBCFZIIFUYFB-DIMJTDRSSA-N
XLogP5.15
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile (CID 71187642) is 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile is Cc1ccc(C(F)(F)F)cc1CC(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The InChIKey is NSDBCFZIIFUYFB-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2S/c1-14-3-6-19(22(24,25)26)9-18(14)10-20(15-4-5-16(12-27)21(23)11-15)17-7-8-28(13-17)31(2,29)30/h3-6,9,11,17,20H,7-8,10,13H2,1-2H3/t17-,20?/m0/s1.
What are the key properties of 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile?
2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile has a molecular weight of 470.94 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile is sourced from PubChem (CID 71187642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).