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

C21H17ClF6N4O2 — CID 58012173

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF6N4O2/c22-15-7-5-14(6-8-15)18-30-32(19(34)31(18)12-20(23,24)25)11-17(33)29-10-9-13-3-1-2-4-16(13)21(26,27)28/h1-8H,9-12H2,(H,29,33)
InChIKeyDDPFOLSBWQJPHF-UHFFFAOYSA-N
MW506.83 g/mol
LogP4.31
Rot. Bonds7

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

2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58012173) has the molecular formula C21H17ClF6N4O2 and a molecular weight of 506.83 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID58012173
Molecular FormulaC21H17ClF6N4O2
Molecular Weight506.83 g/mol
Exact Mass506.09
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF6N4O2/c22-15-7-5-14(6-8-15)18-30-32(19(34)31(18)12-20(23,24)25)11-17(33)29-10-9-13-3-1-2-4-16(13)21(26,27)28/h1-8H,9-12H2,(H,29,33)
InChIKeyDDPFOLSBWQJPHF-UHFFFAOYSA-N
XLogP4.31
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87103597
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
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
methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate
CID 58011837
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 58011687
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
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-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012186
(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-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87103465

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 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) is 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)NCCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is DDPFOLSBWQJPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF6N4O2/c22-15-7-5-14(6-8-15)18-30-32(19(34)31(18)12-20(23,24)25)11-17(33)29-10-9-13-3-1-2-4-16(13)21(26,27)28/h1-8H,9-12H2,(H,29,33).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 506.83 g/mol, XLogP of 4.31, 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)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58012173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).