N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide

C19H13BrF4N2O2 — CID 30133617

IUPACN-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(Br)cc2F)c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H13BrF4N2O2/c1-2-26-9-13(18(28)25-15-5-4-11(20)8-14(15)21)17(27)12-7-10(19(22,23)24)3-6-16(12)26/h3-9H,2H2,1H3,(H,25,28)
InChIKeyATYFBLGSUCNVME-UHFFFAOYSA-N
MW457.22 g/mol
LogP5.19
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide

N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 30133617) has the molecular formula C19H13BrF4N2O2 and a molecular weight of 457.22 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID30133617
Molecular FormulaC19H13BrF4N2O2
Molecular Weight457.22 g/mol
Exact Mass456.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(Br)cc2F)c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H13BrF4N2O2/c1-2-26-9-13(18(28)25-15-5-4-11(20)8-14(15)21)17(27)12-7-10(19(22,23)24)3-6-16(12)26/h3-9H,2H2,1H3,(H,25,28)
InChIKeyATYFBLGSUCNVME-UHFFFAOYSA-N
XLogP5.19
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.22
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-difluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133811
N-(2,4-dichlorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133604
N-benzhydryl-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133766
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxoquinoline-3-carboxamide
CID 30132118
1-ethyl-N-[(2S)-1-methoxypropan-2-yl]-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133768
N-(2,4-dimethylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850917
N-(2-bromophenyl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30132224
7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 2449683
N-(2,5-difluorophenyl)-1-ethyl-6-methoxy-4-oxoquinoline-3-carboxamide
CID 30133112
1-ethyl-6-fluoro-N-(2-methoxyphenyl)-4-oxoquinoline-3-carboxamide
CID 39850828
N-(2,3-dimethylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850888
N-(2,4-dimethoxyphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39851001

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide (CID 30133617) is N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide is CCn1cc(C(=O)Nc2ccc(Br)cc2F)c(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is ATYFBLGSUCNVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF4N2O2/c1-2-26-9-13(18(28)25-15-5-4-11(20)8-14(15)21)17(27)12-7-10(19(22,23)24)3-6-16(12)26/h3-9H,2H2,1H3,(H,25,28).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 457.22 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 30133617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).