bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol

C29H20Cl2F3N3O — CID 121476400

IUPACbis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc2nncc(NCc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C29H20Cl2F3N3O/c30-23-9-4-19(5-10-23)28(38,20-6-11-24(31)12-7-20)21-8-13-26-25(15-21)27(17-36-37-26)35-16-18-2-1-3-22(14-18)29(32,33)34/h1-15,17,38H,16H2,(H,35,37)
InChIKeyLSHZCQLGOWTPKU-UHFFFAOYSA-N
MW554.40 g/mol
LogP7.85
Rot. Bonds6

About bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol

bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol (PubChem CID 121476400) has the molecular formula C29H20Cl2F3N3O and a molecular weight of 554.40 g/mol. Its IUPAC name is bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol.

Molecular Properties

Compound Namebis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
PubChem CID121476400
Molecular FormulaC29H20Cl2F3N3O
Molecular Weight554.40 g/mol
Exact Mass553.09
IUPAC Namebis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc2nncc(NCc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C29H20Cl2F3N3O/c30-23-9-4-19(5-10-23)28(38,20-6-11-24(31)12-7-20)21-8-13-26-25(15-21)27(17-36-37-26)35-16-18-2-1-3-22(14-18)29(32,33)34/h1-15,17,38H,16H2,(H,35,37)
InChIKeyLSHZCQLGOWTPKU-UHFFFAOYSA-N
XLogP7.85
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol 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 bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol?
The IUPAC name of bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol (CID 121476400) is bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol.
What is the SMILES notation for bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol?
The canonical SMILES for bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol is OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc2nncc(NCc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol?
The InChIKey is LSHZCQLGOWTPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3O/c30-23-9-4-19(5-10-23)28(38,20-6-11-24(31)12-7-20)21-8-13-26-25(15-21)27(17-36-37-26)35-16-18-2-1-3-22(14-18)29(32,33)34/h1-15,17,38H,16H2,(H,35,37).
What are the key properties of bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol?
bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol has a molecular weight of 554.40 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol is sourced from PubChem (CID 121476400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).