(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C18H23ClN2O — CID 67477166

IUPAC(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C18H23ClN2O/c1-11(2)14-6-4-12(3)8-15(14)18(22)21-17-7-5-13(10-20)9-16(17)19/h5,7,9,11-12,14-15H,4,6,8H2,1-3H3,(H,21,22)/t12-,14+,15-/m1/s1
InChIKeyXCPJBYIRGXYENH-VHDGCEQUSA-N
MW318.85 g/mol
LogP4.86
Rot. Bonds3

About (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 67477166) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID67477166
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C18H23ClN2O/c1-11(2)14-6-4-12(3)8-15(14)18(22)21-17-7-5-13(10-20)9-16(17)19/h5,7,9,11-12,14-15H,4,6,8H2,1-3H3,(H,21,22)/t12-,14+,15-/m1/s1
InChIKeyXCPJBYIRGXYENH-VHDGCEQUSA-N
XLogP4.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 67477166) is (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is XCPJBYIRGXYENH-VHDGCEQUSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-11(2)14-6-4-12(3)8-15(14)18(22)21-17-7-5-13(10-20)9-16(17)19/h5,7,9,11-12,14-15H,4,6,8H2,1-3H3,(H,21,22)/t12-,14+,15-/m1/s1.
What are the key properties of (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 318.85 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 67477166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).