[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

C21H13F5N4O4 — CID 166204591

IUPAC[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESO=C1CCc2cc(C(=O)COC(=O)c3nnn(-c4ccc(F)cc4)c3C(F)(F)F)c(F)cc2N1
InChIInChI=1S/C21H13F5N4O4/c22-11-2-4-12(5-3-11)30-19(21(24,25)26)18(28-29-30)20(33)34-9-16(31)13-7-10-1-6-17(32)27-15(10)8-14(13)23/h2-5,7-8H,1,6,9H2,(H,27,32)
InChIKeySTQLMTPRMAOVGN-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.49
Rot. Bonds5

About [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 166204591) has the molecular formula C21H13F5N4O4 and a molecular weight of 480.35 g/mol. Its IUPAC name is [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID166204591
Molecular FormulaC21H13F5N4O4
Molecular Weight480.35 g/mol
Exact Mass480.09
IUPAC Name[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESO=C1CCc2cc(C(=O)COC(=O)c3nnn(-c4ccc(F)cc4)c3C(F)(F)F)c(F)cc2N1
InChIInChI=1S/C21H13F5N4O4/c22-11-2-4-12(5-3-11)30-19(21(24,25)26)18(28-29-30)20(33)34-9-16(31)13-7-10-1-6-17(32)27-15(10)8-14(13)23/h2-5,7-8H,1,6,9H2,(H,27,32)
InChIKeySTQLMTPRMAOVGN-UHFFFAOYSA-N
XLogP3.49
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 166204591) is [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is O=C1CCc2cc(C(=O)COC(=O)c3nnn(-c4ccc(F)cc4)c3C(F)(F)F)c(F)cc2N1.
What is the InChIKey of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is STQLMTPRMAOVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N4O4/c22-11-2-4-12(5-3-11)30-19(21(24,25)26)18(28-29-30)20(33)34-9-16(31)13-7-10-1-6-17(32)27-15(10)8-14(13)23/h2-5,7-8H,1,6,9H2,(H,27,32).
What are the key properties of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 480.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 166204591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).