4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide

C17H11F5N4O2 — CID 155526511

IUPAC4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide
SMILESNC(=O)c1cc(F)c(F)cc1-n1cc(COc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C17H11F5N4O2/c18-13-5-12(16(23)27)15(6-14(13)19)26-7-10(24-25-26)8-28-11-3-1-9(2-4-11)17(20,21)22/h1-7H,8H2,(H2,23,27)
InChIKeyUXHFFWFOUMWMMJ-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.24
Rot. Bonds5

About 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide

4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide (PubChem CID 155526511) has the molecular formula C17H11F5N4O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide.

Molecular Properties

Compound Name4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide
PubChem CID155526511
Molecular FormulaC17H11F5N4O2
Molecular Weight398.29 g/mol
Exact Mass398.08
IUPAC Name4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide
SMILESNC(=O)c1cc(F)c(F)cc1-n1cc(COc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C17H11F5N4O2/c18-13-5-12(16(23)27)15(6-14(13)19)26-7-10(24-25-26)8-28-11-3-1-9(2-4-11)17(20,21)22/h1-7H,8H2,(H2,23,27)
InChIKeyUXHFFWFOUMWMMJ-UHFFFAOYSA-N
XLogP3.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide?
The IUPAC name of 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide (CID 155526511) is 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide.
What is the SMILES notation for 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide?
The canonical SMILES for 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide is NC(=O)c1cc(F)c(F)cc1-n1cc(COc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide?
The InChIKey is UXHFFWFOUMWMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N4O2/c18-13-5-12(16(23)27)15(6-14(13)19)26-7-10(24-25-26)8-28-11-3-1-9(2-4-11)17(20,21)22/h1-7H,8H2,(H2,23,27).
What are the key properties of 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide?
4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide has a molecular weight of 398.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide is sourced from PubChem (CID 155526511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).