methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

C19H15F3N2O3 — CID 169207175

IUPACmethyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H15F3N2O3/c1-27-18(26)15-16(23)13-8-7-12(19(20,21)22)9-14(13)24(17(15)25)10-11-5-3-2-4-6-11/h2-9H,10,23H2,1H3
InChIKeyWWHDDPBKIQDQQK-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.44
Rot. Bonds3

About methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 169207175) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID169207175
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Namemethyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H15F3N2O3/c1-27-18(26)15-16(23)13-8-7-12(19(20,21)22)9-14(13)24(17(15)25)10-11-5-3-2-4-6-11/h2-9H,10,23H2,1H3
InChIKeyWWHDDPBKIQDQQK-UHFFFAOYSA-N
XLogP3.44
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207179
methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 169207298
methyl 4-amino-1-(2,4-dimethylphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207237
methyl 4-amino-1-(6-amino-2-methyl-3-pyridinyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207365
methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207061
methyl 4-amino-2-oxo-1-phenyl-7-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
CID 169207093
methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207148
cyclopropyl 4-amino-2-oxo-1-phenyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207141
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
CID 132536891
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2430635

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 169207175) is methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is WWHDDPBKIQDQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-27-18(26)15-16(23)13-8-7-12(19(20,21)22)9-14(13)24(17(15)25)10-11-5-3-2-4-6-11/h2-9H,10,23H2,1H3.
What are the key properties of methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 376.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 169207175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).