(1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide

C23H22N2O — CID 87236005

IUPAC(1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCCC1C#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H22N2O/c24-15-16-25-23(26)22-12-5-4-10-20(22)14-13-18-7-6-11-21(17-18)19-8-2-1-3-9-19/h1-3,6-9,11,17,20,22H,4-5,10,12,16H2,(H,25,26)/t20?,22-/m1/s1
InChIKeyFZNRQCVVUCLHFK-LWMIZPGFSA-N
MW342.44 g/mol
LogP4.15
Rot. Bonds3

About (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide

(1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide (PubChem CID 87236005) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide
PubChem CID87236005
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name(1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCCC1C#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H22N2O/c24-15-16-25-23(26)22-12-5-4-10-20(22)14-13-18-7-6-11-21(17-18)19-8-2-1-3-9-19/h1-3,6-9,11,17,20,22H,4-5,10,12,16H2,(H,25,26)/t20?,22-/m1/s1
InChIKeyFZNRQCVVUCLHFK-LWMIZPGFSA-N
XLogP4.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-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)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide (CID 87236005) is (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCCC1C#Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide?
The InChIKey is FZNRQCVVUCLHFK-LWMIZPGFSA-N. The full InChI is InChI=1S/C23H22N2O/c24-15-16-25-23(26)22-12-5-4-10-20(22)14-13-18-7-6-11-21(17-18)19-8-2-1-3-9-19/h1-3,6-9,11,17,20,22H,4-5,10,12,16H2,(H,25,26)/t20?,22-/m1/s1.
What are the key properties of (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide?
(1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87236005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).