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

C26H22ClF3N4O2 — CID 58011785

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@H](c1ccccc1)n1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H22ClF3N4O2/c1-17(19-7-3-2-4-8-19)34-24(20-10-12-22(27)13-11-20)32-33(25(34)36)16-23(35)31-15-18-6-5-9-21(14-18)26(28,29)30/h2-14,17H,15-16H2,1H3,(H,31,35)/t17-/m1/s1
InChIKeyHLLRKORYNZCSJU-QGZVFWFLSA-N
MW514.94 g/mol
LogP5.31
Rot. Bonds7

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

2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58011785) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58011785
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@H](c1ccccc1)n1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H22ClF3N4O2/c1-17(19-7-3-2-4-8-19)34-24(20-10-12-22(27)13-11-20)32-33(25(34)36)16-23(35)31-15-18-6-5-9-21(14-18)26(28,29)30/h2-14,17H,15-16H2,1H3,(H,31,35)/t17-/m1/s1
InChIKeyHLLRKORYNZCSJU-QGZVFWFLSA-N
XLogP5.31
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 58011785) is 2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is C[C@H](c1ccccc1)n1c(-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-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is HLLRKORYNZCSJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-17(19-7-3-2-4-8-19)34-24(20-10-12-22(27)13-11-20)32-33(25(34)36)16-23(35)31-15-18-6-5-9-21(14-18)26(28,29)30/h2-14,17H,15-16H2,1H3,(H,31,35)/t17-/m1/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 514.94 g/mol, XLogP of 5.31, 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-[(1R)-1-phenylethyl]-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58011785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).