3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline

C28H18Cl2F3N3 — CID 11855352

IUPAC3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(Cl)cc1CNc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C28H18Cl2F3N3/c29-20-12-13-23(28(31,32)33)19(14-20)16-34-21-9-4-8-18(15-21)25-22-10-5-11-24(30)27(22)36-35-26(25)17-6-2-1-3-7-17/h1-15,34H,16H2
InChIKeyNVXJPMVWADODCG-UHFFFAOYSA-N
MW524.37 g/mol
LogP8.90
Rot. Bonds5

About 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline

3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 11855352) has the molecular formula C28H18Cl2F3N3 and a molecular weight of 524.37 g/mol. Its IUPAC name is 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID11855352
Molecular FormulaC28H18Cl2F3N3
Molecular Weight524.37 g/mol
Exact Mass523.08
IUPAC Name3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(Cl)cc1CNc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C28H18Cl2F3N3/c29-20-12-13-23(28(31,32)33)19(14-20)16-34-21-9-4-8-18(15-21)25-22-10-5-11-24(30)27(22)36-35-26(25)17-6-2-1-3-7-17/h1-15,34H,16H2
InChIKeyNVXJPMVWADODCG-UHFFFAOYSA-N
XLogP8.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-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-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline (CID 11855352) is 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1ccc(Cl)cc1CNc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1.
What is the InChIKey of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is NVXJPMVWADODCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N3/c29-20-12-13-23(28(31,32)33)19(14-20)16-34-21-9-4-8-18(15-21)25-22-10-5-11-24(30)27(22)36-35-26(25)17-6-2-1-3-7-17/h1-15,34H,16H2.
What are the key properties of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 524.37 g/mol, XLogP of 8.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 11855352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).