2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

C28H18ClF3N4O2 — CID 118677276

IUPAC2-chloro-5-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)c1cc(-c2ccccc2)ccc1Cl
InChIInChI=1S/C28H18ClF3N4O2/c29-25-15-8-20(18-4-2-1-3-5-18)16-24(25)27(37)34-21-9-6-19(7-10-21)26-33-17-36(35-26)22-11-13-23(14-12-22)38-28(30,31)32/h1-17H,(H,34,37)
InChIKeyLPNUWWKNPFGQCQ-UHFFFAOYSA-N
MW534.93 g/mol
LogP7.41
Rot. Bonds6

About 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677276) has the molecular formula C28H18ClF3N4O2 and a molecular weight of 534.93 g/mol. Its IUPAC name is 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID118677276
Molecular FormulaC28H18ClF3N4O2
Molecular Weight534.93 g/mol
Exact Mass534.11
IUPAC Name2-chloro-5-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)c1cc(-c2ccccc2)ccc1Cl
InChIInChI=1S/C28H18ClF3N4O2/c29-25-15-8-20(18-4-2-1-3-5-18)16-24(25)27(37)34-21-9-6-19(7-10-21)26-33-17-36(35-26)22-11-13-23(14-12-22)38-28(30,31)32/h1-17H,(H,34,37)
InChIKeyLPNUWWKNPFGQCQ-UHFFFAOYSA-N
XLogP7.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342
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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
1-(4-chlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675219
(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159392465
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
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
(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide
CID 89391612
1-[(1R)-2-hydroxy-1-phenylethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118590132

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677276) is 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-5-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)c1cc(-c2ccccc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is LPNUWWKNPFGQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O2/c29-25-15-8-20(18-4-2-1-3-5-18)16-24(25)27(37)34-21-9-6-19(7-10-21)26-33-17-36(35-26)22-11-13-23(14-12-22)38-28(30,31)32/h1-17H,(H,34,37).
What are the key properties of 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 534.93 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118677276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).