2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide

C28H24F3N3O4 — CID 25162468

IUPAC2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1OC
InChIInChI=1S/C28H24F3N3O4/c1-34(16-26(35)33-22-11-7-5-9-20(22)28(29,30)31)27(36)19-15-23(32-21-10-6-4-8-18(19)21)17-12-13-24(37-2)25(14-17)38-3/h4-15H,16H2,1-3H3,(H,33,35)
InChIKeyRXQXDBRBCUGKDU-UHFFFAOYSA-N
MW523.51 g/mol
LogP5.65
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide (PubChem CID 25162468) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide
PubChem CID25162468
Molecular FormulaC28H24F3N3O4
Molecular Weight523.51 g/mol
Exact Mass523.17
IUPAC Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1OC
InChIInChI=1S/C28H24F3N3O4/c1-34(16-26(35)33-22-11-7-5-9-20(22)28(29,30)31)27(36)19-15-23(32-21-10-6-4-8-18(19)21)17-12-13-24(37-2)25(14-17)38-3/h4-15H,16H2,1-3H3,(H,33,35)
InChIKeyRXQXDBRBCUGKDU-UHFFFAOYSA-N
XLogP5.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide (CID 25162468) is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide?
The InChIKey is RXQXDBRBCUGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c1-34(16-26(35)33-22-11-7-5-9-20(22)28(29,30)31)27(36)19-15-23(32-21-10-6-4-8-18(19)21)17-12-13-24(37-2)25(14-17)38-3/h4-15H,16H2,1-3H3,(H,33,35).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 25162468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).