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

C23H21ClF6N4O3 — CID 58011753

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-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(O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF6N4O3/c1-21(2,14-4-3-5-15(10-14)22(25,26)27)31-18(36)12-34-20(37)33(11-17(35)23(28,29)30)19(32-34)13-6-8-16(24)9-7-13/h3-10,17,35H,11-12H2,1-2H3,(H,31,36)
InChIKeyWEASQAXNPQKEMZ-UHFFFAOYSA-N
MW550.89 g/mol
LogP4.36
Rot. Bonds7

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

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 58011753) has the molecular formula C23H21ClF6N4O3 and a molecular weight of 550.89 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID58011753
Molecular FormulaC23H21ClF6N4O3
Molecular Weight550.89 g/mol
Exact Mass550.12
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-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(O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF6N4O3/c1-21(2,14-4-3-5-15(10-14)22(25,26)27)31-18(36)12-34-20(37)33(11-17(35)23(28,29)30)19(32-34)13-6-8-16(24)9-7-13/h3-10,17,35H,11-12H2,1-2H3,(H,31,36)
InChIKeyWEASQAXNPQKEMZ-UHFFFAOYSA-N
XLogP4.36
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 58011753) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-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(O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is WEASQAXNPQKEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N4O3/c1-21(2,14-4-3-5-15(10-14)22(25,26)27)31-18(36)12-34-20(37)33(11-17(35)23(28,29)30)19(32-34)13-6-8-16(24)9-7-13/h3-10,17,35H,11-12H2,1-2H3,(H,31,36).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 550.89 g/mol, XLogP of 4.36, 7 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-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58011753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).