2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C25H26ClF3N4O3 — CID 57458302

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C25H26ClF3N4O3/c1-35-18-10-8-17(9-11-18)21(32-12-4-5-13-32)15-30-23(34)16-36-24-14-22(25(27,28)29)31-33(24)20-7-3-2-6-19(20)26/h2-3,6-11,14,21H,4-5,12-13,15-16H2,1H3,(H,30,34)
InChIKeyJPVIAYYOLKOIRD-UHFFFAOYSA-N
MW522.96 g/mol
LogP4.89
Rot. Bonds9

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 57458302) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID57458302
Molecular FormulaC25H26ClF3N4O3
Molecular Weight522.96 g/mol
Exact Mass522.16
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C25H26ClF3N4O3/c1-35-18-10-8-17(9-11-18)21(32-12-4-5-13-32)15-30-23(34)16-36-24-14-22(25(27,28)29)31-33(24)20-7-3-2-6-19(20)26/h2-3,6-11,14,21H,4-5,12-13,15-16H2,1H3,(H,30,34)
InChIKeyJPVIAYYOLKOIRD-UHFFFAOYSA-N
XLogP4.89
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 57458302) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is COc1ccc(C(CNC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)N2CCCC2)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is JPVIAYYOLKOIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O3/c1-35-18-10-8-17(9-11-18)21(32-12-4-5-13-32)15-30-23(34)16-36-24-14-22(25(27,28)29)31-33(24)20-7-3-2-6-19(20)26/h2-3,6-11,14,21H,4-5,12-13,15-16H2,1H3,(H,30,34).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 522.96 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 57458302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).