1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C25H23ClF4N8O3 — CID 118646298

IUPAC1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C25H23ClF4N8O3/c26-18-6-7-20(27)17(11-18)12-23(39)32-22-15-38(36-34-22)9-2-1-8-37-14-21(33-35-37)24(40)31-13-16-4-3-5-19(10-16)41-25(28,29)30/h3-7,10-11,14-15H,1-2,8-9,12-13H2,(H,31,40)(H,32,39)
InChIKeyOCVOAGRAOZWOCM-UHFFFAOYSA-N
MW594.96 g/mol
LogP4.15
Rot. Bonds12

About 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118646298) has the molecular formula C25H23ClF4N8O3 and a molecular weight of 594.96 g/mol. Its IUPAC name is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118646298
Molecular FormulaC25H23ClF4N8O3
Molecular Weight594.96 g/mol
Exact Mass594.15
IUPAC Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C25H23ClF4N8O3/c26-18-6-7-20(27)17(11-18)12-23(39)32-22-15-38(36-34-22)9-2-1-8-37-14-21(33-35-37)24(40)31-13-16-4-3-5-19(10-16)41-25(28,29)30/h3-7,10-11,14-15H,1-2,8-9,12-13H2,(H,31,40)(H,32,39)
InChIKeyOCVOAGRAOZWOCM-UHFFFAOYSA-N
XLogP4.15
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.96
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118646298) is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is OCVOAGRAOZWOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N8O3/c26-18-6-7-20(27)17(11-18)12-23(39)32-22-15-38(36-34-22)9-2-1-8-37-14-21(33-35-37)24(40)31-13-16-4-3-5-19(10-16)41-25(28,29)30/h3-7,10-11,14-15H,1-2,8-9,12-13H2,(H,31,40)(H,32,39).
What are the key properties of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 594.96 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).