5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

C24H13F9N4O2 — CID 118710418

IUPAC5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1O
InChIInChI=1S/C24H13F9N4O2/c25-22(26,27)13-2-1-3-16(9-13)34-21(39)18-10-17(4-5-20(18)38)37-11-19(35-36-37)12-6-14(23(28,29)30)8-15(7-12)24(31,32)33/h1-11,38H,(H,34,39)
InChIKeyDEPNDBFGYSQTGT-UHFFFAOYSA-N
MW560.38 g/mol
LogP6.95
Rot. Bonds4

About 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118710418) has the molecular formula C24H13F9N4O2 and a molecular weight of 560.38 g/mol. Its IUPAC name is 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118710418
Molecular FormulaC24H13F9N4O2
Molecular Weight560.38 g/mol
Exact Mass560.09
IUPAC Name5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1O
InChIInChI=1S/C24H13F9N4O2/c25-22(26,27)13-2-1-3-16(9-13)34-21(39)18-10-17(4-5-20(18)38)37-11-19(35-36-37)12-6-14(23(28,29)30)8-15(7-12)24(31,32)33/h1-11,38H,(H,34,39)
InChIKeyDEPNDBFGYSQTGT-UHFFFAOYSA-N
XLogP6.95
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.38
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118710418) is 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1O.
What is the InChIKey of 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DEPNDBFGYSQTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F9N4O2/c25-22(26,27)13-2-1-3-16(9-13)34-21(39)18-10-17(4-5-20(18)38)37-11-19(35-36-37)12-6-14(23(28,29)30)8-15(7-12)24(31,32)33/h1-11,38H,(H,34,39).
What are the key properties of 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 560.38 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118710418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).