2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C25H19ClF4N4O2 — CID 58011685

IUPAC2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF4N4O2/c26-20-10-8-17(9-11-20)23-32-34(24(36)33(23)14-18-5-1-2-7-21(18)27)15-22(35)31-13-16-4-3-6-19(12-16)25(28,29)30/h1-12H,13-15H2,(H,31,35)
InChIKeyRGIRJBRRPGONQS-UHFFFAOYSA-N
MW518.90 g/mol
LogP4.89
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58011685) has the molecular formula C25H19ClF4N4O2 and a molecular weight of 518.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58011685
Molecular FormulaC25H19ClF4N4O2
Molecular Weight518.90 g/mol
Exact Mass518.11
IUPAC Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF4N4O2/c26-20-10-8-17(9-11-20)23-32-34(24(36)33(23)14-18-5-1-2-7-21(18)27)15-22(35)31-13-16-4-3-6-19(12-16)25(28,29)30/h1-12H,13-15H2,(H,31,35)
InChIKeyRGIRJBRRPGONQS-UHFFFAOYSA-N
XLogP4.89
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 58012006
2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68862724
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
(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-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011683
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012117
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 118040898
2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012033
2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012218

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 58011685) is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is RGIRJBRRPGONQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N4O2/c26-20-10-8-17(9-11-20)23-32-34(24(36)33(23)14-18-5-1-2-7-21(18)27)15-22(35)31-13-16-4-3-6-19(12-16)25(28,29)30/h1-12H,13-15H2,(H,31,35).
What are the key properties of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 518.90 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58011685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).