4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

C22H20ClF3N2O — CID 70297627

IUPAC4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESN#CC1(c2cccc(Cl)c2)CCC(C(=O)NCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H20ClF3N2O/c23-18-6-3-5-17(12-18)21(14-27)10-8-15(9-11-21)20(29)28-13-16-4-1-2-7-19(16)22(24,25)26/h1-7,12,15H,8-11,13H2,(H,28,29)
InChIKeyGASVFULQGCTEFS-UHFFFAOYSA-N
MW420.86 g/mol
LogP5.63
Rot. Bonds4

About 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 70297627) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID70297627
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESN#CC1(c2cccc(Cl)c2)CCC(C(=O)NCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H20ClF3N2O/c23-18-6-3-5-17(12-18)21(14-27)10-8-15(9-11-21)20(29)28-13-16-4-1-2-7-19(16)22(24,25)26/h1-7,12,15H,8-11,13H2,(H,28,29)
InChIKeyGASVFULQGCTEFS-UHFFFAOYSA-N
XLogP5.63
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 70297627) is 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is N#CC1(c2cccc(Cl)c2)CCC(C(=O)NCc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is GASVFULQGCTEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c23-18-6-3-5-17(12-18)21(14-27)10-8-15(9-11-21)20(29)28-13-16-4-1-2-7-19(16)22(24,25)26/h1-7,12,15H,8-11,13H2,(H,28,29).
What are the key properties of 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 420.86 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70297627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).