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

C23H23ClF3N5O3 — CID 58012006

IUPAC2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H23ClF3N5O3/c1-14(2)29-20(34)12-31-21(16-6-8-18(24)9-7-16)30-32(22(31)35)13-19(33)28-11-15-4-3-5-17(10-15)23(25,26)27/h3-10,14H,11-13H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyMZMIZKKWFXRRPI-UHFFFAOYSA-N
MW509.92 g/mol
LogP3.22
Rot. Bonds8

About 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

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 (PubChem CID 58012006) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
PubChem CID58012006
Molecular FormulaC23H23ClF3N5O3
Molecular Weight509.92 g/mol
Exact Mass509.14
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H23ClF3N5O3/c1-14(2)29-20(34)12-31-21(16-6-8-18(24)9-7-16)30-32(22(31)35)13-19(33)28-11-15-4-3-5-17(10-15)23(25,26)27/h3-10,14H,11-13H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyMZMIZKKWFXRRPI-UHFFFAOYSA-N
XLogP3.22
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.92
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68862724
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-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
[(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-[4-(4-chlorophenyl)-3-cyclopropyl-5-methyl-2-oxoimidazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012243
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071
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
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-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 69074369
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-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)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 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?
The InChIKey is MZMIZKKWFXRRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3/c1-14(2)29-20(34)12-31-21(16-6-8-18(24)9-7-16)30-32(22(31)35)13-19(33)28-11-15-4-3-5-17(10-15)23(25,26)27/h3-10,14H,11-13H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 509.92 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58012006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).