2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C28H20F4N2O5 — CID 76622988

IUPAC2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C28H20F4N2O5/c1-39-27(38)24(11-15-5-8-19(29)9-6-15)34-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)33-23)16-3-2-4-18(12-16)28(30,31)32/h2-10,12-14,24H,11H2,1H3,(H,34,35)(H,36,37)
InChIKeyKNUNQKJHXZCDLM-UHFFFAOYSA-N
MW540.47 g/mol
LogP5.27
Rot. Bonds7

About 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 76622988) has the molecular formula C28H20F4N2O5 and a molecular weight of 540.47 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID76622988
Molecular FormulaC28H20F4N2O5
Molecular Weight540.47 g/mol
Exact Mass540.13
IUPAC Name2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C28H20F4N2O5/c1-39-27(38)24(11-15-5-8-19(29)9-6-15)34-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)33-23)16-3-2-4-18(12-16)28(30,31)32/h2-10,12-14,24H,11H2,1H3,(H,34,35)(H,36,37)
InChIKeyKNUNQKJHXZCDLM-UHFFFAOYSA-N
XLogP5.27
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 89378871
2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 25026176
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 163596942
2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 25025572
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 86592794

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 76622988) is 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is COC(=O)C(Cc1ccc(F)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is KNUNQKJHXZCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N2O5/c1-39-27(38)24(11-15-5-8-19(29)9-6-15)34-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)33-23)16-3-2-4-18(12-16)28(30,31)32/h2-10,12-14,24H,11H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 540.47 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 76622988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).