methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate

C19H14F4N2O3 — CID 53063051

IUPACmethyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2[nH]c1=O
InChIInChI=1S/C19H14F4N2O3/c1-28-18(27)15-16(13-8-12(20)6-7-14(13)25-17(15)26)24-9-10-2-4-11(5-3-10)19(21,22)23/h2-8H,9H2,1H3,(H2,24,25,26)
InChIKeySBFTTYWBANYYTK-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.08
Rot. Bonds4

About methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate

methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate (PubChem CID 53063051) has the molecular formula C19H14F4N2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate
PubChem CID53063051
Molecular FormulaC19H14F4N2O3
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Namemethyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2[nH]c1=O
InChIInChI=1S/C19H14F4N2O3/c1-28-18(27)15-16(13-8-12(20)6-7-14(13)25-17(15)26)24-9-10-2-4-11(5-3-10)19(21,22)23/h2-8H,9H2,1H3,(H2,24,25,26)
InChIKeySBFTTYWBANYYTK-UHFFFAOYSA-N
XLogP4.08
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate (CID 53063051) is methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate is COC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2[nH]c1=O.
What is the InChIKey of methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate?
The InChIKey is SBFTTYWBANYYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O3/c1-28-18(27)15-16(13-8-12(20)6-7-14(13)25-17(15)26)24-9-10-2-4-11(5-3-10)19(21,22)23/h2-8H,9H2,1H3,(H2,24,25,26).
What are the key properties of methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate?
methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate has a molecular weight of 394.32 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-2-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 53063051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).