3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C25H17Cl2F6N3O — CID 155402441

About 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 155402441) has the molecular formula C25H17Cl2F6N3O and a molecular weight of 560.33 g/mol. Its IUPAC name is 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• PubChem CID: 155402441
• Molecular Formula: C25H17Cl2F6N3O
• Molecular Weight: 560.33 g/mol
• Exact Mass: 559.07
• IUPAC Name: 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(CNc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C25H17Cl2F6N3O/c1-36-20(11-21(35-36)25(31,32)33)17-8-2-14(12-34-16-6-4-15(26)5-7-16)22(23(17)37)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,34,37H,12H2,1H3
• InChIKey: RZEYROQKUIMUOW-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 50.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.33
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The IUPAC name of 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 155402441) is 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

What is the SMILES notation for 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The canonical SMILES for 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(CNc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The InChIKey is RZEYROQKUIMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F6N3O/c1-36-20(11-21(35-36)25(31,32)33)17-8-2-14(12-34-16-6-4-15(26)5-7-16)22(23(17)37)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,34,37H,12H2,1H3.

What are the key properties of 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 560.33 g/mol, XLogP of 8.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 155402441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).