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

C22H27ClN2O3 — CID 11842620

IUPAC6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide
SMILESCCCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O3/c1-2-3-12-28-22-18(15-8-10-17(23)11-9-15)13-16(14-24-22)21(27)25-19-6-4-5-7-20(19)26/h8-11,13-14,19-20,26H,2-7,12H2,1H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyLTEYIYVUZFVJDE-WOJBJXKFSA-N
MW402.92 g/mol
LogP4.61
Rot. Bonds7

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

6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide (PubChem CID 11842620) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide
PubChem CID11842620
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide
SMILESCCCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O3/c1-2-3-12-28-22-18(15-8-10-17(23)11-9-15)13-16(14-24-22)21(27)25-19-6-4-5-7-20(19)26/h8-11,13-14,19-20,26H,2-7,12H2,1H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyLTEYIYVUZFVJDE-WOJBJXKFSA-N
XLogP4.61
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide (CID 11842620) is 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide is CCCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide?
The InChIKey is LTEYIYVUZFVJDE-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-2-3-12-28-22-18(15-8-10-17(23)11-9-15)13-16(14-24-22)21(27)25-19-6-4-5-7-20(19)26/h8-11,13-14,19-20,26H,2-7,12H2,1H3,(H,25,27)/t19-,20-/m1/s1.
What are the key properties of 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide?
6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide has a molecular weight of 402.92 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 11842620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).