3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline

C29H20ClF4N3 — CID 11855623

IUPAC3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1ccc(C(F)(F)F)c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H20ClF4N3/c30-25-11-5-10-23-27(26(36-37-28(23)25)14-18-6-2-1-3-7-18)19-8-4-9-22(16-19)35-17-20-15-21(31)12-13-24(20)29(32,33)34/h1-13,15-16,35H,14,17H2
InChIKeyITLFECPZLKVOJU-UHFFFAOYSA-N
MW521.95 g/mol
LogP8.31
Rot. Bonds6

About 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline

3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 11855623) has the molecular formula C29H20ClF4N3 and a molecular weight of 521.95 g/mol. Its IUPAC name is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID11855623
Molecular FormulaC29H20ClF4N3
Molecular Weight521.95 g/mol
Exact Mass521.13
IUPAC Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1ccc(C(F)(F)F)c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H20ClF4N3/c30-25-11-5-10-23-27(26(36-37-28(23)25)14-18-6-2-1-3-7-18)19-8-4-9-22(16-19)35-17-20-15-21(31)12-13-24(20)29(32,33)34/h1-13,15-16,35H,14,17H2
InChIKeyITLFECPZLKVOJU-UHFFFAOYSA-N
XLogP8.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.95
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline 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 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline (CID 11855623) is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline is Fc1ccc(C(F)(F)F)c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is ITLFECPZLKVOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF4N3/c30-25-11-5-10-23-27(26(36-37-28(23)25)14-18-6-2-1-3-7-18)19-8-4-9-22(16-19)35-17-20-15-21(31)12-13-24(20)29(32,33)34/h1-13,15-16,35H,14,17H2.
What are the key properties of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline?
3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 521.95 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 11855623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).