3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide

C21H21ClN2O2 — CID 172850416

IUPAC3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1ccc([C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)c(C(N)=O)n1
InChIInChI=1S/C21H21ClN2O2/c1-14-7-8-18(19(24-14)20(23)25)16-5-3-10-21(26,13-16)11-9-15-4-2-6-17(22)12-15/h2,4,6-8,12,16,26H,3,5,10,13H2,1H3,(H2,23,25)/t16-,21+/m0/s1
InChIKeyXZJMXRDQQHDKQV-HRAATJIYSA-N
MW368.86 g/mol
LogP3.58
Rot. Bonds2

About 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide

3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide (PubChem CID 172850416) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
PubChem CID172850416
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1ccc([C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)c(C(N)=O)n1
InChIInChI=1S/C21H21ClN2O2/c1-14-7-8-18(19(24-14)20(23)25)16-5-3-10-21(26,13-16)11-9-15-4-2-6-17(22)12-15/h2,4,6-8,12,16,26H,3,5,10,13H2,1H3,(H2,23,25)/t16-,21+/m0/s1
InChIKeyXZJMXRDQQHDKQV-HRAATJIYSA-N
XLogP3.58
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide
CID 160840505
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 161152047
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
CID 90769703
N-[(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 91160033
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
CID 91073018
methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11961000

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide (CID 172850416) is 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide is Cc1ccc([C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)c(C(N)=O)n1.
What is the InChIKey of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The InChIKey is XZJMXRDQQHDKQV-HRAATJIYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14-7-8-18(19(24-14)20(23)25)16-5-3-10-21(26,13-16)11-9-15-4-2-6-17(22)12-15/h2,4,6-8,12,16,26H,3,5,10,13H2,1H3,(H2,23,25)/t16-,21+/m0/s1.
What are the key properties of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 172850416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).