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

C22H27FN2O4 — CID 11949888

IUPAC5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(C(=O)NC[C@@H]2CCCC[C@@H]2O)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4/c1-28-10-11-29-22-19(15-6-8-18(23)9-7-15)12-17(14-25-22)21(27)24-13-16-4-2-3-5-20(16)26/h6-9,12,14,16,20,26H,2-5,10-11,13H2,1H3,(H,24,27)/t16-,20-/m0/s1
InChIKeyRROOXCIKLSGTEX-JXFKEZNVSA-N
MW402.47 g/mol
LogP3.19
Rot. Bonds8

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

5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (PubChem CID 11949888) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
PubChem CID11949888
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(C(=O)NC[C@@H]2CCCC[C@@H]2O)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4/c1-28-10-11-29-22-19(15-6-8-18(23)9-7-15)12-17(14-25-22)21(27)24-13-16-4-2-3-5-20(16)26/h6-9,12,14,16,20,26H,2-5,10-11,13H2,1H3,(H,24,27)/t16-,20-/m0/s1
InChIKeyRROOXCIKLSGTEX-JXFKEZNVSA-N
XLogP3.19
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.19
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-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (CID 11949888) is 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is COCCOc1ncc(C(=O)NC[C@@H]2CCCC[C@@H]2O)cc1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
The InChIKey is RROOXCIKLSGTEX-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-28-10-11-29-22-19(15-6-8-18(23)9-7-15)12-17(14-25-22)21(27)24-13-16-4-2-3-5-20(16)26/h6-9,12,14,16,20,26H,2-5,10-11,13H2,1H3,(H,24,27)/t16-,20-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?
5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11949888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).