1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C24H28F5N9O3 — CID 118627254

About 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118627254) has the molecular formula C24H28F5N9O3 and a molecular weight of 585.54 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118627254
• Molecular Formula: C24H28F5N9O3
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.22
• IUPAC Name: 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(CN1CCC(F)(F)CC1)Nc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
• InChI: InChI=1S/C24H28F5N9O3/c25-23(26)6-10-36(11-7-23)16-21(39)31-20-15-38(35-33-20)9-2-1-8-37-14-19(32-34-37)22(40)30-13-17-4-3-5-18(12-17)41-24(27,28)29/h3-5,12,14-15H,1-2,6-11,13,16H2,(H,30,40)(H,31,39)
• InChIKey: VEJDEAOAJKFVIS-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118627254) is 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(CN1CCC(F)(F)CC1)Nc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.

What is the InChIKey of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is VEJDEAOAJKFVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N9O3/c25-23(26)6-10-36(11-7-23)16-21(39)31-20-15-38(35-33-20)9-2-1-8-37-14-19(32-34-37)22(40)30-13-17-4-3-5-18(12-17)41-24(27,28)29/h3-5,12,14-15H,1-2,6-11,13,16H2,(H,30,40)(H,31,39).

What are the key properties of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 585.54 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118627254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).