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

C29H18ClF6N3 — CID 11855085

IUPACN-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H18ClF6N3/c30-24-11-5-10-22-25(26(38-39-27(22)24)17-6-2-1-3-7-17)18-8-4-9-21(15-18)37-16-19-14-20(28(31,32)33)12-13-23(19)29(34,35)36/h1-15,37H,16H2
InChIKeyUHFKDWXGEJIXAU-UHFFFAOYSA-N
MW557.93 g/mol
LogP9.27
Rot. Bonds5

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

N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline (PubChem CID 11855085) has the molecular formula C29H18ClF6N3 and a molecular weight of 557.93 g/mol. Its IUPAC name is N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline.

Molecular Properties

Compound NameN-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
PubChem CID11855085
Molecular FormulaC29H18ClF6N3
Molecular Weight557.93 g/mol
Exact Mass557.11
IUPAC NameN-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H18ClF6N3/c30-24-11-5-10-22-25(26(38-39-27(22)24)17-6-2-1-3-7-17)18-8-4-9-21(15-18)37-16-19-14-20(28(31,32)33)12-13-23(19)29(34,35)36/h1-15,37H,16H2
InChIKeyUHFKDWXGEJIXAU-UHFFFAOYSA-N
XLogP9.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.93
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)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 N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
The IUPAC name of N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline (CID 11855085) is N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline.
What is the SMILES notation for N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
The canonical SMILES for N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline is FC(F)(F)c1ccc(C(F)(F)F)c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
The InChIKey is UHFKDWXGEJIXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF6N3/c30-24-11-5-10-22-25(26(38-39-27(22)24)17-6-2-1-3-7-17)18-8-4-9-21(15-18)37-16-19-14-20(28(31,32)33)12-13-23(19)29(34,35)36/h1-15,37H,16H2.
What are the key properties of N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline has a molecular weight of 557.93 g/mol, XLogP of 9.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline is sourced from PubChem (CID 11855085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).