3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

C28H19F3N4O2 — CID 118677342

IUPAC3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H19F3N4O2/c29-28(30,31)37-25-15-13-24(14-16-25)35-18-32-26(34-35)20-9-11-23(12-10-20)33-27(36)22-8-4-7-21(17-22)19-5-2-1-3-6-19/h1-18H,(H,33,36)
InChIKeyPPNFDGMNTOZDKN-UHFFFAOYSA-N
MW500.48 g/mol
LogP6.75
Rot. Bonds6

About 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677342) has the molecular formula C28H19F3N4O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID118677342
Molecular FormulaC28H19F3N4O2
Molecular Weight500.48 g/mol
Exact Mass500.15
IUPAC Name3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H19F3N4O2/c29-28(30,31)37-25-15-13-24(14-16-25)35-18-32-26(34-35)20-9-11-23(12-10-20)33-27(36)22-8-4-7-21(17-22)19-5-2-1-3-6-19/h1-18H,(H,33,36)
InChIKeyPPNFDGMNTOZDKN-UHFFFAOYSA-N
XLogP6.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677276
4-fluoro-3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677314
O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate
CID 118675185
1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675094
(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159392465
N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide
CID 162574532
3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677318
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
3-fluoro-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677336
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677342) is 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is PPNFDGMNTOZDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O2/c29-28(30,31)37-25-15-13-24(14-16-25)35-18-32-26(34-35)20-9-11-23(12-10-20)33-27(36)22-8-4-7-21(17-22)19-5-2-1-3-6-19/h1-18H,(H,33,36).
What are the key properties of 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 500.48 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118677342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).