4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide

C27H23ClF3N3O2 — CID 19346889

About 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (PubChem CID 19346889) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19346889
• Molecular Formula: C27H23ClF3N3O2
• Molecular Weight: 513.95 g/mol
• Exact Mass: 513.14
• IUPAC Name: 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)cc2)cc(C)c1Cl
• InChI: InChI=1S/C27H23ClF3N3O2/c1-17-10-24(11-18(2)25(17)28)36-16-19-6-8-21(9-7-19)26(35)33-23-13-32-34(15-23)14-20-4-3-5-22(12-20)27(29,30)31/h3-13,15H,14,16H2,1-2H3,(H,33,35)
• InChIKey: KQUWVSYGWNWUIP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.95
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (CID 19346889) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)cc2)cc(C)c1Cl.

What is the InChIKey of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?

The InChIKey is KQUWVSYGWNWUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c1-17-10-24(11-18(2)25(17)28)36-16-19-6-8-21(9-7-19)26(35)33-23-13-32-34(15-23)14-20-4-3-5-22(12-20)27(29,30)31/h3-13,15H,14,16H2,1-2H3,(H,33,35).

What are the key properties of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide has a molecular weight of 513.95 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19346889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).