3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

C29H19F5N4O2 — CID 46134082

IUPAC3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C29H19F5N4O2/c30-22-10-4-18(5-11-22)17-40-28-36-26(19-6-8-21(9-7-19)29(32,33)34)38(37-28)25-14-12-24(13-15-25)35-27(39)20-2-1-3-23(31)16-20/h1-16H,17H2,(H,35,39)
InChIKeyGAGPSUSEAYDBNM-UHFFFAOYSA-N
MW550.49 g/mol
LogP7.06
Rot. Bonds7

About 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 46134082) has the molecular formula C29H19F5N4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID46134082
Molecular FormulaC29H19F5N4O2
Molecular Weight550.49 g/mol
Exact Mass550.14
IUPAC Name3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C29H19F5N4O2/c30-22-10-4-18(5-11-22)17-40-28-36-26(19-6-8-21(9-7-19)29(32,33)34)38(37-28)25-14-12-24(13-15-25)35-27(39)20-2-1-3-23(31)16-20/h1-16H,17H2,(H,35,39)
InChIKeyGAGPSUSEAYDBNM-UHFFFAOYSA-N
XLogP7.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 46134082) is 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is GAGPSUSEAYDBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F5N4O2/c30-22-10-4-18(5-11-22)17-40-28-36-26(19-6-8-21(9-7-19)29(32,33)34)38(37-28)25-14-12-24(13-15-25)35-27(39)20-2-1-3-23(31)16-20/h1-16H,17H2,(H,35,39).
What are the key properties of 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?
3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 550.49 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 46134082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).