4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide

C25H13ClF9N3O2 — CID 87532236

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 87532236) has the molecular formula C25H13ClF9N3O2 and a molecular weight of 593.83 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 87532236
• Molecular Formula: C25H13ClF9N3O2
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.06
• IUPAC Name: 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1OC(F)(F)F)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C25H13ClF9N3O2/c26-16-3-1-2-4-18(16)38-19(12-21(37-38)24(30,31)32)13-5-7-14(8-6-13)22(39)36-17-11-15(23(27,28)29)9-10-20(17)40-25(33,34)35/h1-12H,(H,36,39)
• InChIKey: HCLIDYLAGZMZIP-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 87532236) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1OC(F)(F)F)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.

What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is HCLIDYLAGZMZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF9N3O2/c26-16-3-1-2-4-18(16)38-19(12-21(37-38)24(30,31)32)13-5-7-14(8-6-13)22(39)36-17-11-15(23(27,28)29)9-10-20(17)40-25(33,34)35/h1-12H,(H,36,39).

What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide?

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 593.83 g/mol, XLogP of 8.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87532236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).