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

C24H22F6N10O2 — CID 118646705

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

N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646705) has the molecular formula C24H22F6N10O2 and a molecular weight of 596.50 g/mol. Its IUPAC name is N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118646705
• Molecular Formula: C24H22F6N10O2
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cncc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
• InChI: InChI=1S/C24H22F6N10O2/c25-23(26,27)16-3-4-32-18(8-16)12-34-22(42)20-14-40(38-36-20)6-2-1-5-39-13-19(35-37-39)21(41)33-10-15-7-17(11-31-9-15)24(28,29)30/h3-4,7-9,11,13-14H,1-2,5-6,10,12H2,(H,33,41)(H,34,42)
• InChIKey: LLYRTSAFACFJMA-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 145.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	3.04
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-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646705) is N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cncc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.

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

The InChIKey is LLYRTSAFACFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N10O2/c25-23(26,27)16-3-4-32-18(8-16)12-34-22(42)20-14-40(38-36-20)6-2-1-5-39-13-19(35-37-39)21(41)33-10-15-7-17(11-31-9-15)24(28,29)30/h3-4,7-9,11,13-14H,1-2,5-6,10,12H2,(H,33,41)(H,34,42).

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

N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 596.50 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).