1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C29H35F3N6O5 — CID 118622167

About 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622167) has the molecular formula C29H35F3N6O5 and a molecular weight of 604.63 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118622167
• Molecular Formula: C29H35F3N6O5
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.26
• IUPAC Name: 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: COC1CCC(CC(=O)Nc2ccn(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2)CC1
• InChI: InChI=1S/C29H35F3N6O5/c1-42-23-9-7-20(8-10-23)16-26(39)34-22-11-14-37(27(40)17-22)12-2-3-13-38-19-25(35-36-38)28(41)33-18-21-5-4-6-24(15-21)43-29(30,31)32/h4-6,11,14-15,17,19-20,23H,2-3,7-10,12-13,16,18H2,1H3,(H,33,41)(H,34,39)
• InChIKey: ZVHKYJQXSAZVJO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622167) is 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is COC1CCC(CC(=O)Nc2ccn(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2)CC1.

What is the InChIKey of 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is ZVHKYJQXSAZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O5/c1-42-23-9-7-20(8-10-23)16-26(39)34-22-11-14-37(27(40)17-22)12-2-3-13-38-19-25(35-36-38)28(41)33-18-21-5-4-6-24(15-21)43-29(30,31)32/h4-6,11,14-15,17,19-20,23H,2-3,7-10,12-13,16,18H2,1H3,(H,33,41)(H,34,39).

What are the key properties of 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4-methoxycyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).