2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide

C25H20ClF3N4O3 — CID 57458257

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide
SMILESCOc1ccc(Nc2ccc(NC(=O)COc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H20ClF3N4O3/c1-35-19-12-10-17(11-13-19)30-16-6-8-18(9-7-16)31-23(34)15-36-24-14-22(25(27,28)29)32-33(24)21-5-3-2-4-20(21)26/h2-14,30H,15H2,1H3,(H,31,34)
InChIKeyXZRSKWNGFGIYAG-UHFFFAOYSA-N
MW516.91 g/mol
LogP6.31
Rot. Bonds8

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide (PubChem CID 57458257) has the molecular formula C25H20ClF3N4O3 and a molecular weight of 516.91 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide
PubChem CID57458257
Molecular FormulaC25H20ClF3N4O3
Molecular Weight516.91 g/mol
Exact Mass516.12
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide
SMILESCOc1ccc(Nc2ccc(NC(=O)COc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H20ClF3N4O3/c1-35-19-12-10-17(11-13-19)30-16-6-8-18(9-7-16)31-23(34)15-36-24-14-22(25(27,28)29)32-33(24)21-5-3-2-4-20(21)26/h2-14,30H,15H2,1H3,(H,31,34)
InChIKeyXZRSKWNGFGIYAG-UHFFFAOYSA-N
XLogP6.31
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide (CID 57458257) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide is COc1ccc(Nc2ccc(NC(=O)COc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide?
The InChIKey is XZRSKWNGFGIYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3/c1-35-19-12-10-17(11-13-19)30-16-6-8-18(9-7-16)31-23(34)15-36-24-14-22(25(27,28)29)32-33(24)21-5-3-2-4-20(21)26/h2-14,30H,15H2,1H3,(H,31,34).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide has a molecular weight of 516.91 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(4-methoxyanilino)phenyl]acetamide is sourced from PubChem (CID 57458257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).