4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid

C25H16BrF3N2O4 — CID 118948538

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C25H16BrF3N2O4/c1-13-21(17-12-16(26)8-10-18(17)30-22(13)14-5-3-2-4-6-14)23(32)31-19-9-7-15(24(33)34)11-20(19)35-25(27,28)29/h2-12H,1H3,(H,31,32)(H,33,34)
InChIKeyAJKRHFFOKGBRGI-UHFFFAOYSA-N
MW545.31 g/mol
LogP6.82
Rot. Bonds5

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid (PubChem CID 118948538) has the molecular formula C25H16BrF3N2O4 and a molecular weight of 545.31 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid
PubChem CID118948538
Molecular FormulaC25H16BrF3N2O4
Molecular Weight545.31 g/mol
Exact Mass544.02
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C25H16BrF3N2O4/c1-13-21(17-12-16(26)8-10-18(17)30-22(13)14-5-3-2-4-6-14)23(32)31-19-9-7-15(24(33)34)11-20(19)35-25(27,28)29/h2-12H,1H3,(H,31,32)(H,33,34)
InChIKeyAJKRHFFOKGBRGI-UHFFFAOYSA-N
XLogP6.82
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.31
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid (CID 118948538) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is AJKRHFFOKGBRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF3N2O4/c1-13-21(17-12-16(26)8-10-18(17)30-22(13)14-5-3-2-4-6-14)23(32)31-19-9-7-15(24(33)34)11-20(19)35-25(27,28)29/h2-12H,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 545.31 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118948538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).