N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

C27H42FN5O4 — CID 58355113

About N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 58355113) has the molecular formula C27H42FN5O4 and a molecular weight of 519.66 g/mol. Its IUPAC name is N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• PubChem CID: 58355113
• Molecular Formula: C27H42FN5O4
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.32
• IUPAC Name: N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• SMILES: CCOCC(O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3F)c2CCCCOC)C1
• InChI: InChI=1S/C27H42FN5O4/c1-5-37-18-25(34)20-14-21(16-29-15-20)32(17-19(2)3)27(35)26-24(12-8-9-13-36-4)33(31-30-26)23-11-7-6-10-22(23)28/h6-7,10-11,19-21,25,29,34H,5,8-9,12-18H2,1-4H3/t20-,21+,25?/m1/s1
• InChIKey: OMEAZGWWQZZQLB-GJAAFAAWSA-N
• XLogP: 2.85
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The IUPAC name of N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 58355113) is N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

What is the SMILES notation for N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The canonical SMILES for N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is CCOCC(O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3F)c2CCCCOC)C1.

What is the InChIKey of N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The InChIKey is OMEAZGWWQZZQLB-GJAAFAAWSA-N. The full InChI is InChI=1S/C27H42FN5O4/c1-5-37-18-25(34)20-14-21(16-29-15-20)32(17-19(2)3)27(35)26-24(12-8-9-13-36-4)33(31-30-26)23-11-7-6-10-22(23)28/h6-7,10-11,19-21,25,29,34H,5,8-9,12-18H2,1-4H3/t20-,21+,25?/m1/s1.

What are the key properties of N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 519.66 g/mol, XLogP of 2.85, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 58355113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).