2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane

C26H23ClF3N3O3 — CID 159584499

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane
SMILESC.O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H19ClF3N3O3.CH4/c26-20-8-4-5-9-21(20)32-24(14-22(31-32)25(27,28)29)34-16-23(33)30-15-17-10-12-19(13-11-17)35-18-6-2-1-3-7-18;/h1-14H,15-16H2,(H,30,33);1H4
InChIKeyMJLCAQGXZZVYOV-UHFFFAOYSA-N
MW517.94 g/mol
LogP6.67
Rot. Bonds8

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane (PubChem CID 159584499) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane
PubChem CID159584499
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane
SMILESC.O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H19ClF3N3O3.CH4/c26-20-8-4-5-9-21(20)32-24(14-22(31-32)25(27,28)29)34-16-23(33)30-15-17-10-12-19(13-11-17)35-18-6-2-1-3-7-18;/h1-14H,15-16H2,(H,30,33);1H4
InChIKeyMJLCAQGXZZVYOV-UHFFFAOYSA-N
XLogP6.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 56.67
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-phenoxyphenyl)methyl]acetamide;methane?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane (CID 159584499) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane is C.O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane?
The InChIKey is MJLCAQGXZZVYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3.CH4/c26-20-8-4-5-9-21(20)32-24(14-22(31-32)25(27,28)29)34-16-23(33)30-15-17-10-12-19(13-11-17)35-18-6-2-1-3-7-18;/h1-14H,15-16H2,(H,30,33);1H4.
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(4-phenoxyphenyl)methyl]acetamide;methane has a molecular weight of 517.94 g/mol, XLogP of 6.67, 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-phenoxyphenyl)methyl]acetamide;methane is sourced from PubChem (CID 159584499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).