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

C28H25ClF4N4O2 — CID 58011646

IUPAC2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCc2ccccc2F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25ClF4N4O2/c1-27(2,20-7-5-8-21(16-20)28(31,32)33)34-24(38)17-37-26(39)36(15-14-18-6-3-4-9-23(18)30)25(35-37)19-10-12-22(29)13-11-19/h3-13,16H,14-15,17H2,1-2H3,(H,34,38)
InChIKeyWFBQECGZDQJDTH-UHFFFAOYSA-N
MW560.98 g/mol
LogP5.82
Rot. Bonds8

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

2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 58011646) has the molecular formula C28H25ClF4N4O2 and a molecular weight of 560.98 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID58011646
Molecular FormulaC28H25ClF4N4O2
Molecular Weight560.98 g/mol
Exact Mass560.16
IUPAC Name2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCc2ccccc2F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25ClF4N4O2/c1-27(2,20-7-5-8-21(16-20)28(31,32)33)34-24(38)17-37-26(39)36(15-14-18-6-3-4-9-23(18)30)25(35-37)19-10-12-22(29)13-11-19/h3-13,16H,14-15,17H2,1-2H3,(H,34,38)
InChIKeyWFBQECGZDQJDTH-UHFFFAOYSA-N
XLogP5.82
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.98
LogP ≤ 55.82
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)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 58011646) is 2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-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)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-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(CCc2ccccc2F)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is WFBQECGZDQJDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N4O2/c1-27(2,20-7-5-8-21(16-20)28(31,32)33)34-24(38)17-37-26(39)36(15-14-18-6-3-4-9-23(18)30)25(35-37)19-10-12-22(29)13-11-19/h3-13,16H,14-15,17H2,1-2H3,(H,34,38).
What are the key properties of 2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 560.98 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58011646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).