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

C25H39N5O4 — CID 58355350

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

N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 58355350) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide
• PubChem CID: 58355350
• Molecular Formula: C25H39N5O4
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.30
• IUPAC Name: N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide
• SMILES: COCCOCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)O)C2)nnn1-c1ccccc1C
• InChI: InChI=1S/C25H39N5O4/c1-17(2)15-29(21-12-20(19(4)31)13-26-14-21)25(32)24-23(16-34-11-10-33-5)30(28-27-24)22-9-7-6-8-18(22)3/h6-9,17,19-21,26,31H,10-16H2,1-5H3/t19?,20-,21+/m1/s1
• InChIKey: BCBQOEIETAQNIE-JUODMZLFSA-N
• XLogP: 2.20
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.20
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-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The IUPAC name of N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 58355350) is N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide.

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

The canonical SMILES for N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide is COCCOCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)O)C2)nnn1-c1ccccc1C.

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

The InChIKey is BCBQOEIETAQNIE-JUODMZLFSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-17(2)15-29(21-12-20(19(4)31)13-26-14-21)25(32)24-23(16-34-11-10-33-5)30(28-27-24)22-9-7-6-8-18(22)3/h6-9,17,19-21,26,31H,10-16H2,1-5H3/t19?,20-,21+/m1/s1.

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

N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 58355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).