1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

C25H37F2N5O3 — CID 58355168

About 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 58355168) has the molecular formula C25H37F2N5O3 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• PubChem CID: 58355168
• Molecular Formula: C25H37F2N5O3
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.29
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)O)C2)nnn1-c1c(F)cccc1F
• InChI: InChI=1S/C25H37F2N5O3/c1-16(2)15-31(19-12-18(17(3)33)13-28-14-19)25(34)23-22(10-5-6-11-35-4)32(30-29-23)24-20(26)8-7-9-21(24)27/h7-9,16-19,28,33H,5-6,10-15H2,1-4H3/t17?,18-,19+/m1/s1
• InChIKey: XHLINEWJYYWTGE-CPSIJMPNSA-N
• XLogP: 2.97
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	2.97
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-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The IUPAC name of 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 58355168) is 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)O)C2)nnn1-c1c(F)cccc1F.

What is the InChIKey of 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The InChIKey is XHLINEWJYYWTGE-CPSIJMPNSA-N. The full InChI is InChI=1S/C25H37F2N5O3/c1-16(2)15-31(19-12-18(17(3)33)13-28-14-19)25(34)23-22(10-5-6-11-35-4)32(30-29-23)24-20(26)8-7-9-21(24)27/h7-9,16-19,28,33H,5-6,10-15H2,1-4H3/t17?,18-,19+/m1/s1.

What are the key properties of 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 58355168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).