1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

C25H25F4N9O3 — CID 146527333

About 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 146527333) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
• PubChem CID: 146527333
• Molecular Formula: C25H25F4N9O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)nn2)n1
• InChI: InChI=1S/C25H25F4N9O3/c1-16-4-2-6-19(31-16)12-30-24(40)21-14-37(35-33-21)9-8-18(26)13-38-15-22(34-36-38)32-23(39)11-17-5-3-7-20(10-17)41-25(27,28)29/h2-7,10,14-15,18H,8-9,11-13H2,1H3,(H,30,40)(H,32,39)
• InChIKey: CZYSJCVOAIYEMC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 141.74 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	575.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 146527333) is 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)nn2)n1.

What is the InChIKey of 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?

The InChIKey is CZYSJCVOAIYEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-16-4-2-6-19(31-16)12-30-24(40)21-14-37(35-33-21)9-8-18(26)13-38-15-22(34-36-38)32-23(39)11-17-5-3-7-20(10-17)41-25(27,28)29/h2-7,10,14-15,18H,8-9,11-13H2,1H3,(H,30,40)(H,32,39).

What are the key properties of 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?

1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146527333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).