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

C26H21ClF3N3O3 — CID 57458291

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide
SMILESCc1ccc(Oc2ccc(CNC(=O)COc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H21ClF3N3O3/c1-17-6-10-19(11-7-17)36-20-12-8-18(9-13-20)15-31-24(34)16-35-25-14-23(26(28,29)30)32-33(25)22-5-3-2-4-21(22)27/h2-14H,15-16H2,1H3,(H,31,34)
InChIKeyZNZLZRLHJFMYDF-UHFFFAOYSA-N
MW515.92 g/mol
LogP6.34
Rot. Bonds8

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

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide (PubChem CID 57458291) has the molecular formula C26H21ClF3N3O3 and a molecular weight of 515.92 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide
PubChem CID57458291
Molecular FormulaC26H21ClF3N3O3
Molecular Weight515.92 g/mol
Exact Mass515.12
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide
SMILESCc1ccc(Oc2ccc(CNC(=O)COc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H21ClF3N3O3/c1-17-6-10-19(11-7-17)36-20-12-8-18(9-13-20)15-31-24(34)16-35-25-14-23(26(28,29)30)32-33(25)22-5-3-2-4-21(22)27/h2-14H,15-16H2,1H3,(H,31,34)
InChIKeyZNZLZRLHJFMYDF-UHFFFAOYSA-N
XLogP6.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylphenoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide (CID 57458291) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide is Cc1ccc(Oc2ccc(CNC(=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-methylphenoxy)phenyl]methyl]acetamide?
The InChIKey is ZNZLZRLHJFMYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3/c1-17-6-10-19(11-7-17)36-20-12-8-18(9-13-20)15-31-24(34)16-35-25-14-23(26(28,29)30)32-33(25)22-5-3-2-4-21(22)27/h2-14H,15-16H2,1H3,(H,31,34).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[[4-(4-methylphenoxy)phenyl]methyl]acetamide has a molecular weight of 515.92 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylphenoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 57458291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).