5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one

C28H24ClF4N3O3 — CID 158823815

IUPAC5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
SMILESCOc1cc(Cl)ccc1-c1nn(CC(=O)CCCc2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C28H24ClF4N3O3/c1-39-25-15-20(29)13-14-22(25)26-34-36(27(38)35(26)16-19-8-3-5-12-24(19)30)17-21(37)10-6-9-18-7-2-4-11-23(18)28(31,32)33/h2-5,7-8,11-15H,6,9-10,16-17H2,1H3
InChIKeyIWEWIQWUMUKIOQ-UHFFFAOYSA-N
MW561.96 g/mol
LogP6.17
Rot. Bonds10

About 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one

5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one (PubChem CID 158823815) has the molecular formula C28H24ClF4N3O3 and a molecular weight of 561.96 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
PubChem CID158823815
Molecular FormulaC28H24ClF4N3O3
Molecular Weight561.96 g/mol
Exact Mass561.14
IUPAC Name5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
SMILESCOc1cc(Cl)ccc1-c1nn(CC(=O)CCCc2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C28H24ClF4N3O3/c1-39-25-15-20(29)13-14-22(25)26-34-36(27(38)35(26)16-19-8-3-5-12-24(19)30)17-21(37)10-6-9-18-7-2-4-11-23(18)28(31,32)33/h2-5,7-8,11-15H,6,9-10,16-17H2,1H3
InChIKeyIWEWIQWUMUKIOQ-UHFFFAOYSA-N
XLogP6.17
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012032
2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58011644
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012014
(2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 69074116
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 58012049
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011665
2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012173
2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58011784
5-chloro-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19408223
5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
CID 160844188
5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
CID 158095262

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one (CID 158823815) is 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one is COc1cc(Cl)ccc1-c1nn(CC(=O)CCCc2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1F.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
The InChIKey is IWEWIQWUMUKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3O3/c1-39-25-15-20(29)13-14-22(25)26-34-36(27(38)35(26)16-19-8-3-5-12-24(19)30)17-21(37)10-6-9-18-7-2-4-11-23(18)28(31,32)33/h2-5,7-8,11-15H,6,9-10,16-17H2,1H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one has a molecular weight of 561.96 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 158823815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).