1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C18H12F6N4O — CID 42288774

IUPAC1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(F)ccc1C(F)(F)F)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C18H12F6N4O/c19-11-4-5-13(18(22,23)24)10(6-11)7-25-17(29)16-9-28(27-26-16)8-12-14(20)2-1-3-15(12)21/h1-6,9H,7-8H2,(H,25,29)
InChIKeyATEOXYIAWKAUNH-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.69
Rot. Bonds5

About 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 42288774) has the molecular formula C18H12F6N4O and a molecular weight of 414.31 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID42288774
Molecular FormulaC18H12F6N4O
Molecular Weight414.31 g/mol
Exact Mass414.09
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(F)ccc1C(F)(F)F)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C18H12F6N4O/c19-11-4-5-13(18(22,23)24)10(6-11)7-25-17(29)16-9-28(27-26-16)8-12-14(20)2-1-3-15(12)21/h1-6,9H,7-8H2,(H,25,29)
InChIKeyATEOXYIAWKAUNH-UHFFFAOYSA-N
XLogP3.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 42288774) is 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cc(F)ccc1C(F)(F)F)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is ATEOXYIAWKAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O/c19-11-4-5-13(18(22,23)24)10(6-11)7-25-17(29)16-9-28(27-26-16)8-12-14(20)2-1-3-15(12)21/h1-6,9H,7-8H2,(H,25,29).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 414.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 42288774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).