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

C22H27ClN2O4 — CID 11951838

IUPAC5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(C(=O)NCC2(O)CCCCC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-28-11-12-29-21-19(16-5-7-18(23)8-6-16)13-17(14-24-21)20(26)25-15-22(27)9-3-2-4-10-22/h5-8,13-14,27H,2-4,9-12,15H2,1H3,(H,25,26)
InChIKeyPPFYYAFITKOKFX-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.85
Rot. Bonds8

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

5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (PubChem CID 11951838) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
PubChem CID11951838
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(C(=O)NCC2(O)CCCCC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-28-11-12-29-21-19(16-5-7-18(23)8-6-16)13-17(14-24-21)20(26)25-15-22(27)9-3-2-4-10-22/h5-8,13-14,27H,2-4,9-12,15H2,1H3,(H,25,26)
InChIKeyPPFYYAFITKOKFX-UHFFFAOYSA-N
XLogP3.85
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.85
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-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (CID 11951838) is 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is COCCOc1ncc(C(=O)NCC2(O)CCCCC2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The InChIKey is PPFYYAFITKOKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-28-11-12-29-21-19(16-5-7-18(23)8-6-16)13-17(14-24-21)20(26)25-15-22(27)9-3-2-4-10-22/h5-8,13-14,27H,2-4,9-12,15H2,1H3,(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide has a molecular weight of 418.92 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11951838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).