5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide

C21H25ClN2O4 — CID 11951302

IUPAC5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O4/c1-27-10-11-28-21-17(14-6-8-16(22)9-7-14)12-15(13-23-21)20(26)24-18-4-2-3-5-19(18)25/h6-9,12-13,18-19,25H,2-5,10-11H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyNWVOYLYQWIHTSN-RTBURBONSA-N
MW404.89 g/mol
LogP3.46
Rot. Bonds7

About 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide

5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (PubChem CID 11951302) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
PubChem CID11951302
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O4/c1-27-10-11-28-21-17(14-6-8-16(22)9-7-14)12-15(13-23-21)20(26)24-18-4-2-3-5-19(18)25/h6-9,12-13,18-19,25H,2-5,10-11H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyNWVOYLYQWIHTSN-RTBURBONSA-N
XLogP3.46
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (CID 11951302) is 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is COCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The InChIKey is NWVOYLYQWIHTSN-RTBURBONSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-27-10-11-28-21-17(14-6-8-16(22)9-7-14)12-15(13-23-21)20(26)24-18-4-2-3-5-19(18)25/h6-9,12-13,18-19,25H,2-5,10-11H2,1H3,(H,24,26)/t18-,19-/m1/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide has a molecular weight of 404.89 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11951302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).