5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide

C28H42N6O4 — CID 58355269

About 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide

5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide (PubChem CID 58355269) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide
• PubChem CID: 58355269
• Molecular Formula: C28H42N6O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.33
• IUPAC Name: 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1
• InChI: InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
• InChIKey: SEGBKNMSWABOBA-VWNXMTODSA-N
• XLogP: 2.17
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
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 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide?

The IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide (CID 58355269) is 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1.

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

The InChIKey is SEGBKNMSWABOBA-VWNXMTODSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1.

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

5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 58355269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).