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

C25H25F4N9O2 — CID 158710662

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

1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide (PubChem CID 158710662) has the molecular formula C25H25F4N9O2 and a molecular weight of 559.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
• PubChem CID: 158710662
• Molecular Formula: C25H25F4N9O2
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.21
• IUPAC Name: 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)cc1
• InChI: InChI=1S/C25H25F4N9O2/c1-16-2-4-17(5-3-16)11-31-23(39)21-14-37(35-33-21)9-7-19(26)13-38-15-22(34-36-38)24(40)32-12-20-10-18(6-8-30-20)25(27,28)29/h2-6,8,10,14-15,19H,7,9,11-13H2,1H3,(H,31,39)(H,32,40)
• InChIKey: VLSWOJCERQMIJM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide (CID 158710662) is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)cc1.

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

The InChIKey is VLSWOJCERQMIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O2/c1-16-2-4-17(5-3-16)11-31-23(39)21-14-37(35-33-21)9-7-19(26)13-38-15-22(34-36-38)24(40)32-12-20-10-18(6-8-30-20)25(27,28)29/h2-6,8,10,14-15,19H,7,9,11-13H2,1H3,(H,31,39)(H,32,40).

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

1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 158710662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).