3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C28H30F4N2O6 — CID 177030714

IUPAC3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cc2c(C(F)(F)F)c3cc(C=O)ccc3n(C)c2=O)c1F
InChIInChI=1S/C20H15F4NO2.C8H15NO4/c1-11-4-3-5-13(18(11)21)9-15-17(20(22,23)24)14-8-12(10-26)6-7-16(14)25(2)19(15)27;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-8,10H,9H2,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyQPTAZCTYBYUPOF-UHFFFAOYSA-N
MW566.55 g/mol
LogP5.09
Rot. Bonds5

About 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 177030714) has the molecular formula C28H30F4N2O6 and a molecular weight of 566.55 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID177030714
Molecular FormulaC28H30F4N2O6
Molecular Weight566.55 g/mol
Exact Mass566.20
IUPAC Name3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cc2c(C(F)(F)F)c3cc(C=O)ccc3n(C)c2=O)c1F
InChIInChI=1S/C20H15F4NO2.C8H15NO4/c1-11-4-3-5-13(18(11)21)9-15-17(20(22,23)24)14-8-12(10-26)6-7-16(14)25(2)19(15)27;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-8,10H,9H2,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyQPTAZCTYBYUPOF-UHFFFAOYSA-N
XLogP5.09
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(3-methyl-2-phosphanylphenyl)methyl]-4-(trifluoromethyl)quinolin-2-one
CID 177030400
1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177030652
methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one
CID 170587752
6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177030625
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177029925
tert-butyl N-[[1-methyl-2-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)quinolin-6-yl]methyl]carbamate
CID 177027513
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-pentylamino]acetyl]amino]acetate
CID 18019327
tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate
CID 143203412
methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18017017
tert-butyl N-[2-(2,6-diethylanilino)-2-oxoethyl]carbamate
CID 112997331

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 177030714) is 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cc2c(C(F)(F)F)c3cc(C=O)ccc3n(C)c2=O)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is QPTAZCTYBYUPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO2.C8H15NO4/c1-11-4-3-5-13(18(11)21)9-15-17(20(22,23)24)14-8-12(10-26)6-7-16(14)25(2)19(15)27;1-8(2,3)13-7(11)9-5-6(10)12-4/h3-8,10H,9H2,1-2H3;5H2,1-4H3,(H,9,11).
What are the key properties of 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 566.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 177030714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).