1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride

C27H40ClFN6O4 — CID 67320933

About 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride

1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride (PubChem CID 67320933) has the molecular formula C27H40ClFN6O4 and a molecular weight of 567.11 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride
• PubChem CID: 67320933
• Molecular Formula: C27H40ClFN6O4
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.28
• IUPAC Name: 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride
• SMILES: COCCCCc1c(C(=O)N(C(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F.Cl
• InChI: InChI=1S/C27H39FN6O4.ClH/c1-19(2)33(21-16-20(17-29-18-21)26(35)32-11-14-38-15-12-32)27(36)25-24(10-6-7-13-37-3)34(31-30-25)23-9-5-4-8-22(23)28;/h4-5,8-9,19-21,29H,6-7,10-18H2,1-3H3;1H/t20-,21+;/m1./s1
• InChIKey: ZEGIVXMSZAFBRO-BHDTVMLSSA-N
• XLogP: 2.48
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	2.48
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 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride?

The IUPAC name of 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride (CID 67320933) is 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride?

The canonical SMILES for 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride is COCCCCc1c(C(=O)N(C(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F.Cl.

What is the InChIKey of 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride?

The InChIKey is ZEGIVXMSZAFBRO-BHDTVMLSSA-N. The full InChI is InChI=1S/C27H39FN6O4.ClH/c1-19(2)33(21-16-20(17-29-18-21)26(35)32-11-14-38-15-12-32)27(36)25-24(10-6-7-13-37-3)34(31-30-25)23-9-5-4-8-22(23)28;/h4-5,8-9,19-21,29H,6-7,10-18H2,1-3H3;1H/t20-,21+;/m1./s1.

What are the key properties of 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride?

1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 567.11 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 67320933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).