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

C22H19ClF6N4O2 — CID 58012186

IUPAC2-[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
SMILESCC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF6N4O2/c1-20(2,14-4-3-5-15(10-14)22(27,28)29)30-17(34)11-33-19(35)32(12-21(24,25)26)18(31-33)13-6-8-16(23)9-7-13/h3-10H,11-12H2,1-2H3,(H,30,34)
InChIKeyQWTZESODIKPFNT-UHFFFAOYSA-N
MW520.86 g/mol
LogP5.00
Rot. Bonds6

About 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

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 (PubChem CID 58012186) has the molecular formula C22H19ClF6N4O2 and a molecular weight of 520.86 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-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[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
PubChem CID58012186
Molecular FormulaC22H19ClF6N4O2
Molecular Weight520.86 g/mol
Exact Mass520.11
IUPAC Name2-[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
SMILESCC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF6N4O2/c1-20(2,14-4-3-5-15(10-14)22(27,28)29)30-17(34)11-33-19(35)32(12-21(24,25)26)18(31-33)13-6-8-16(23)9-7-13/h3-10H,11-12H2,1-2H3,(H,30,34)
InChIKeyQWTZESODIKPFNT-UHFFFAOYSA-N
XLogP5.00
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011768
2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011872
(Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid
CID 58012261
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide
CID 150498227
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] carbamate
CID 59536844
methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate
CID 56932613
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-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 130349908
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-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 58012006

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-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 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) is 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.
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-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 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 is CC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is QWTZESODIKPFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF6N4O2/c1-20(2,14-4-3-5-15(10-14)22(27,28)29)30-17(34)11-33-19(35)32(12-21(24,25)26)18(31-33)13-6-8-16(23)9-7-13/h3-10H,11-12H2,1-2H3,(H,30,34).
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-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
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 has a molecular weight of 520.86 g/mol, XLogP of 5.00, 6 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-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58012186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).