5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide

C21H22ClN5O — CID 91952899

IUPAC5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCCC1)c1cnc(-n2cnnc2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c22-18-11-16(12-23-19(18)27-14-25-26-15-27)20(28)24-13-21(9-5-2-6-10-21)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,14-15H,2,5-6,9-10,13H2,(H,24,28)
InChIKeyGQBHRTPQCKBSOT-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.95
Rot. Bonds5

About 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide

5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide (PubChem CID 91952899) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
PubChem CID91952899
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCCC1)c1cnc(-n2cnnc2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c22-18-11-16(12-23-19(18)27-14-25-26-15-27)20(28)24-13-21(9-5-2-6-10-21)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,14-15H,2,5-6,9-10,13H2,(H,24,28)
InChIKeyGQBHRTPQCKBSOT-UHFFFAOYSA-N
XLogP3.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dichloro-N-[(1-phenylcyclopropyl)methyl]pyridine-3-carboxamide
CID 46462401
N-[[1-(4-methoxyphenyl)cyclopentyl]methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 74244555
2-chloro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 847347
2,6-dichloro-N-[(1-phenylcyclopropyl)methyl]pyridine-4-carboxamide
CID 29293830
2-methyl-1,3-dioxo-N-[(1-phenylcyclopentyl)methyl]isoindole-5-carboxamide
CID 24586290
4-fluoro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 737856
methyl 6-[(1-phenylcyclobutyl)methylcarbamoyl]pyridine-3-carboxylate
CID 134001978
3-chloro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 18153649
N-[(1-phenylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 119044290
4-(2-methylpropoxy)-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 1120192
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 24614600
4-amino-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 110462616

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide (CID 91952899) is 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide is O=C(NCC1(c2ccccc2)CCCCC1)c1cnc(-n2cnnc2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide?
The InChIKey is GQBHRTPQCKBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-18-11-16(12-23-19(18)27-14-25-26-15-27)20(28)24-13-21(9-5-2-6-10-21)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,14-15H,2,5-6,9-10,13H2,(H,24,28).
What are the key properties of 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide?
5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-phenylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 91952899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).