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

C28H44FN5O3 — CID 58355097

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

1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 58355097) has the molecular formula C28H44FN5O3 and a molecular weight of 517.69 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• PubChem CID: 58355097
• Molecular Formula: C28H44FN5O3
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.34
• IUPAC Name: 1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• SMILES: CCCCC(O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3F)c2CCCCOC)C1
• InChI: InChI=1S/C28H44FN5O3/c1-5-6-14-26(35)21-16-22(18-30-17-21)33(19-20(2)3)28(36)27-25(13-9-10-15-37-4)34(32-31-27)24-12-8-7-11-23(24)29/h7-8,11-12,20-22,26,30,35H,5-6,9-10,13-19H2,1-4H3/t21-,22+,26?/m1/s1
• InChIKey: CERAXPKTMWGCEZ-SGNGHUOJSA-N
• XLogP: 4.00
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 58355097) is 1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

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

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

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

The InChIKey is CERAXPKTMWGCEZ-SGNGHUOJSA-N. The full InChI is InChI=1S/C28H44FN5O3/c1-5-6-14-26(35)21-16-22(18-30-17-21)33(19-20(2)3)28(36)27-25(13-9-10-15-37-4)34(32-31-27)24-12-8-7-11-23(24)29/h7-8,11-12,20-22,26,30,35H,5-6,9-10,13-19H2,1-4H3/t21-,22+,26?/m1/s1.

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

1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 517.69 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxypentyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 58355097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).