ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate

C19H14F4N2O3 — CID 53418743

IUPACethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccncc2)c2cc(C(F)(F)F)c(F)cc2c1=O
InChIInChI=1S/C19H14F4N2O3/c1-2-28-18(27)13-10-25(9-11-3-5-24-6-4-11)16-8-14(19(21,22)23)15(20)7-12(16)17(13)26/h3-8,10H,2,9H2,1H3
InChIKeyFBRZDWAGGNOBJQ-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.78
Rot. Bonds4

About ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 53418743) has the molecular formula C19H14F4N2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID53418743
Molecular FormulaC19H14F4N2O3
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Nameethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccncc2)c2cc(C(F)(F)F)c(F)cc2c1=O
InChIInChI=1S/C19H14F4N2O3/c1-2-28-18(27)13-10-25(9-11-3-5-24-6-4-11)16-8-14(19(21,22)23)15(20)7-12(16)17(13)26/h3-8,10H,2,9H2,1H3
InChIKeyFBRZDWAGGNOBJQ-UHFFFAOYSA-N
XLogP3.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418155
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53415822
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
CID 139224733
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid
CID 140943983
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 53418743) is ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccncc2)c2cc(C(F)(F)F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is FBRZDWAGGNOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O3/c1-2-28-18(27)13-10-25(9-11-3-5-24-6-4-11)16-8-14(19(21,22)23)15(20)7-12(16)17(13)26/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 394.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 53418743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).