3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C24H15Cl2F6N3O — CID 155402273

About 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 155402273) has the molecular formula C24H15Cl2F6N3O and a molecular weight of 546.30 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• PubChem CID: 155402273
• Molecular Formula: C24H15Cl2F6N3O
• Molecular Weight: 546.30 g/mol
• Exact Mass: 545.05
• IUPAC Name: 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• SMILES: Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(NCc2ccc(Cl)cc2)c1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H15Cl2F6N3O/c25-14-4-1-12(2-5-14)11-33-18-8-6-15(19-10-20(35-34-19)24(30,31)32)22(36)21(18)13-3-7-17(26)16(9-13)23(27,28)29/h1-10,33,36H,11H2,(H,34,35)
• InChIKey: QRQKUZYFRZZXKL-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 60.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.30
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 155402273) is 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

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

The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(NCc2ccc(Cl)cc2)c1-c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is QRQKUZYFRZZXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F6N3O/c25-14-4-1-12(2-5-14)11-33-18-8-6-15(19-10-20(35-34-19)24(30,31)32)22(36)21(18)13-3-7-17(26)16(9-13)23(27,28)29/h1-10,33,36H,11H2,(H,34,35).

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

3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 546.30 g/mol, XLogP of 8.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 155402273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).