5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C20H16ClF6N3O — CID 155402304

IUPAC5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCN(Cc1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF6N3O/c1-29(12-4-6-15(21)14(8-12)19(22,23)24)10-11-3-5-13(17(31)7-11)16-9-18(20(25,26)27)28-30(16)2/h3-9,31H,10H2,1-2H3
InChIKeyRSZDDAJIZYPNLC-UHFFFAOYSA-N
MW463.81 g/mol
LogP6.12
Rot. Bonds4

About 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 155402304) has the molecular formula C20H16ClF6N3O and a molecular weight of 463.81 g/mol. Its IUPAC name is 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID155402304
Molecular FormulaC20H16ClF6N3O
Molecular Weight463.81 g/mol
Exact Mass463.09
IUPAC Name5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCN(Cc1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF6N3O/c1-29(12-4-6-15(21)14(8-12)19(22,23)24)10-11-3-5-13(17(31)7-11)16-9-18(20(25,26)27)28-30(16)2/h3-9,31H,10H2,1-2H3
InChIKeyRSZDDAJIZYPNLC-UHFFFAOYSA-N
XLogP6.12
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.81
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 155402304) is 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is CN(Cc1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is RSZDDAJIZYPNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6N3O/c1-29(12-4-6-15(21)14(8-12)19(22,23)24)10-11-3-5-13(17(31)7-11)16-9-18(20(25,26)27)28-30(16)2/h3-9,31H,10H2,1-2H3.
What are the key properties of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 463.81 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 155402304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).