ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate

C27H20BrF3N2O4 — CID 118948179

IUPACethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)c(OC(F)(F)F)c1
InChIInChI=1S/C27H20BrF3N2O4/c1-3-36-26(35)17-9-11-21(22(13-17)37-27(29,30)31)33-25(34)23-15(2)24(16-7-5-4-6-8-16)32-20-12-10-18(28)14-19(20)23/h4-14H,3H2,1-2H3,(H,33,34)
InChIKeyJKQVFJXYRSMUEM-UHFFFAOYSA-N
MW573.37 g/mol
LogP7.30
Rot. Bonds6

About ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate

ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate (PubChem CID 118948179) has the molecular formula C27H20BrF3N2O4 and a molecular weight of 573.37 g/mol. Its IUPAC name is ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate
PubChem CID118948179
Molecular FormulaC27H20BrF3N2O4
Molecular Weight573.37 g/mol
Exact Mass572.06
IUPAC Nameethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)c(OC(F)(F)F)c1
InChIInChI=1S/C27H20BrF3N2O4/c1-3-36-26(35)17-9-11-21(22(13-17)37-27(29,30)31)33-25(34)23-15(2)24(16-7-5-4-6-8-16)32-20-12-10-18(28)14-19(20)23/h4-14H,3H2,1-2H3,(H,33,34)
InChIKeyJKQVFJXYRSMUEM-UHFFFAOYSA-N
XLogP7.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.37
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate 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 ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate (CID 118948179) is ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate is CCOC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate?
The InChIKey is JKQVFJXYRSMUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrF3N2O4/c1-3-36-26(35)17-9-11-21(22(13-17)37-27(29,30)31)33-25(34)23-15(2)24(16-7-5-4-6-8-16)32-20-12-10-18(28)14-19(20)23/h4-14H,3H2,1-2H3,(H,33,34).
What are the key properties of ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate?
ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate has a molecular weight of 573.37 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 118948179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).