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

C21H21ClN2O2 — CID 66869412

IUPACN-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@@H]2CCC[C@](O)(C#Cc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C21H21ClN2O2/c1-15-5-2-9-19(23-15)20(25)24-18-8-4-11-21(26,14-18)12-10-16-6-3-7-17(22)13-16/h2-3,5-7,9,13,18,26H,4,8,11,14H2,1H3,(H,24,25)/t18-,21+/m1/s1
InChIKeyRGRIHMNGELDFOE-NQIIRXRSSA-N
MW368.86 g/mol
LogP3.50
Rot. Bonds2

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

N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide (PubChem CID 66869412) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
PubChem CID66869412
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC NameN-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@@H]2CCC[C@](O)(C#Cc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C21H21ClN2O2/c1-15-5-2-9-19(23-15)20(25)24-18-8-4-11-21(26,14-18)12-10-16-6-3-7-17(22)13-16/h2-3,5-7,9,13,18,26H,4,8,11,14H2,1H3,(H,24,25)/t18-,21+/m1/s1
InChIKeyRGRIHMNGELDFOE-NQIIRXRSSA-N
XLogP3.50
TPSA62.22 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 ≤ 53.50
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

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
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)-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
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 172850416
N-[2-(3-chlorophenyl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-methylpyridine-2-carboxamide
CID 75951009
1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide (CID 66869412) is N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)N[C@@H]2CCC[C@](O)(C#Cc3cccc(Cl)c3)C2)n1.
What is the InChIKey of N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The InChIKey is RGRIHMNGELDFOE-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-15-5-2-9-19(23-15)20(25)24-18-8-4-11-21(26,14-18)12-10-16-6-3-7-17(22)13-16/h2-3,5-7,9,13,18,26H,4,8,11,14H2,1H3,(H,24,25)/t18-,21+/m1/s1.
What are the key properties of N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 66869412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).