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

C24H24ClF3N4O3 — CID 58011679

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCC(=O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NC(C)(C)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H24ClF3N4O3/c1-4-19(33)13-31-21(15-8-10-18(25)11-9-15)30-32(22(31)35)14-20(34)29-23(2,3)16-6-5-7-17(12-16)24(26,27)28/h5-12H,4,13-14H2,1-3H3,(H,29,34)
InChIKeyOFXZGQJROXMDNU-UHFFFAOYSA-N
MW508.93 g/mol
LogP4.41
Rot. Bonds8

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

2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 58011679) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-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-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID58011679
Molecular FormulaC24H24ClF3N4O3
Molecular Weight508.93 g/mol
Exact Mass508.15
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCC(=O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NC(C)(C)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H24ClF3N4O3/c1-4-19(33)13-31-21(15-8-10-18(25)11-9-15)30-32(22(31)35)14-20(34)29-23(2,3)16-6-5-7-17(12-16)24(26,27)28/h5-12H,4,13-14H2,1-3H3,(H,29,34)
InChIKeyOFXZGQJROXMDNU-UHFFFAOYSA-N
XLogP4.41
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-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-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 58011679) is 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-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-oxobutyl)-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-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CCC(=O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NC(C)(C)c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is OFXZGQJROXMDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c1-4-19(33)13-31-21(15-8-10-18(25)11-9-15)30-32(22(31)35)14-20(34)29-23(2,3)16-6-5-7-17(12-16)24(26,27)28/h5-12H,4,13-14H2,1-3H3,(H,29,34).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 508.93 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxobutyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58011679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).