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

C21H21ClN2O2 — CID 66869418

IUPACN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H21ClN2O2/c1-15-19(8-4-12-23-15)20(25)24-18-7-3-10-21(26,14-18)11-9-16-5-2-6-17(22)13-16/h2,4-6,8,12-13,18,26H,3,7,10,14H2,1H3,(H,24,25)/t18-,21+/m0/s1
InChIKeyIHBDMOGUZOLNQG-GHTZIAJQSA-N
MW368.86 g/mol
LogP3.50
Rot. Bonds2

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

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 66869418) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
PubChem CID66869418
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC NameN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H21ClN2O2/c1-15-19(8-4-12-23-15)20(25)24-18-7-3-10-21(26,14-18)11-9-16-5-2-6-17(22)13-16/h2,4-6,8,12-13,18,26H,3,7,10,14H2,1H3,(H,24,25)/t18-,21+/m0/s1
InChIKeyIHBDMOGUZOLNQG-GHTZIAJQSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide (CID 66869418) is N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1.
What is the InChIKey of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide?
The InChIKey is IHBDMOGUZOLNQG-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-15-19(8-4-12-23-15)20(25)24-18-7-3-10-21(26,14-18)11-9-16-5-2-6-17(22)13-16/h2,4-6,8,12-13,18,26H,3,7,10,14H2,1H3,(H,24,25)/t18-,21+/m0/s1.
What are the key properties of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide?
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-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-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 66869418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).