1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C24H27F6N9O3 — CID 118640617

About 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640617) has the molecular formula C24H27F6N9O3 and a molecular weight of 603.53 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118640617
• Molecular Formula: C24H27F6N9O3
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.21
• IUPAC Name: 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(CN1CCC(F)(F)CC1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
• InChI: InChI=1S/C24H27F6N9O3/c25-18-4-3-17(42-24(28,29)30)11-16(18)12-31-22(41)19-13-38(35-33-19)7-1-2-8-39-14-20(34-36-39)32-21(40)15-37-9-5-23(26,27)6-10-37/h3-4,11,13-14H,1-2,5-10,12,15H2,(H,31,41)(H,32,40)
• InChIKey: CGHNQMLIGUKTMQ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	2.99
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-[[2-fluoro-5-(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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640617) is 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(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-[[2-fluoro-5-(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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(CN1CCC(F)(F)CC1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.

What is the InChIKey of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is CGHNQMLIGUKTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N9O3/c25-18-4-3-17(42-24(28,29)30)11-16(18)12-31-22(41)19-13-38(35-33-19)7-1-2-8-39-14-20(34-36-39)32-21(40)15-37-9-5-23(26,27)6-10-37/h3-4,11,13-14H,1-2,5-10,12,15H2,(H,31,41)(H,32,40).

What are the key properties of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 603.53 g/mol, XLogP of 2.99, 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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).