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

C25H22F7N9O3 — CID 118646439

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

1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118646439) has the molecular formula C25H22F7N9O3 and a molecular weight of 629.50 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118646439
• Molecular Formula: C25H22F7N9O3
• Molecular Weight: 629.50 g/mol
• Exact Mass: 629.17
• IUPAC Name: 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cn(CC(F)CCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
• InChI: InChI=1S/C25H22F7N9O3/c26-17(5-7-40-13-20(36-38-40)23(43)34-11-18-10-16(4-6-33-18)24(27,28)29)12-41-14-21(37-39-41)35-22(42)9-15-2-1-3-19(8-15)44-25(30,31)32/h1-4,6,8,10,13-14,17H,5,7,9,11-12H2,(H,34,43)(H,35,42)
• InChIKey: HENKQYMYQSZLEI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	3.72
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-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118646439) is 1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cn(CC(F)CCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.

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

The InChIKey is HENKQYMYQSZLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7N9O3/c26-17(5-7-40-13-20(36-38-40)23(43)34-11-18-10-16(4-6-33-18)24(27,28)29)12-41-14-21(37-39-41)35-22(42)9-15-2-1-3-19(8-15)44-25(30,31)32/h1-4,6,8,10,13-14,17H,5,7,9,11-12H2,(H,34,43)(H,35,42).

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

1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 629.50 g/mol, XLogP of 3.72, 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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).