N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C26H28F4N10O2 — CID 146527466

About N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 146527466) has the molecular formula C26H28F4N10O2 and a molecular weight of 588.57 g/mol. Its IUPAC name is N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 146527466
• Molecular Formula: C26H28F4N10O2
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.23
• IUPAC Name: N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: CC(C)(F)c1cncc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)nn2)c1
• InChI: InChI=1S/C26H28F4N10O2/c1-25(2,27)19-7-17(9-31-13-19)11-33-23(41)21-15-39(37-35-21)5-3-4-6-40-16-22(36-38-40)24(42)34-12-18-8-20(14-32-10-18)26(28,29)30/h7-10,13-16H,3-6,11-12H2,1-2H3,(H,33,41)(H,34,42)
• InChIKey: VCIWTEVMUVBWFI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 145.40 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	588.57
LogP ≤ 5	3.22
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 N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 146527466) is N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is CC(C)(F)c1cncc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)nn2)c1.

What is the InChIKey of N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is VCIWTEVMUVBWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N10O2/c1-25(2,27)19-7-17(9-31-13-19)11-33-23(41)21-15-39(37-35-21)5-3-4-6-40-16-22(36-38-40)24(42)34-12-18-8-20(14-32-10-18)26(28,29)30/h7-10,13-16H,3-6,11-12H2,1-2H3,(H,33,41)(H,34,42).

What are the key properties of N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 588.57 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 146527466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).