[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid

C17H14F3N3O5S — CID 118163219

IUPAC[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid
SMILESCC1CC(=O)c2ncc(NC(=O)O)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O5S/c1-9-5-14(24)15-13(7-11(8-21-15)22-16(25)26)23(9)29(27,28)12-4-2-3-10(6-12)17(18,19)20/h2-4,6-9,22H,5H2,1H3,(H,25,26)
InChIKeyALEHRJXCKPDLNV-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.36
Rot. Bonds3

About [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid

[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 118163219) has the molecular formula C17H14F3N3O5S and a molecular weight of 429.38 g/mol. Its IUPAC name is [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID118163219
Molecular FormulaC17H14F3N3O5S
Molecular Weight429.38 g/mol
Exact Mass429.06
IUPAC Name[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid
SMILESCC1CC(=O)c2ncc(NC(=O)O)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O5S/c1-9-5-14(24)15-13(7-11(8-21-15)22-16(25)26)23(9)29(27,28)12-4-2-3-10(6-12)17(18,19)20/h2-4,6-9,22H,5H2,1H3,(H,25,26)
InChIKeyALEHRJXCKPDLNV-UHFFFAOYSA-N
XLogP3.36
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid (CID 118163219) is [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid is CC1CC(=O)c2ncc(NC(=O)O)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is ALEHRJXCKPDLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S/c1-9-5-14(24)15-13(7-11(8-21-15)22-16(25)26)23(9)29(27,28)12-4-2-3-10(6-12)17(18,19)20/h2-4,6-9,22H,5H2,1H3,(H,25,26).
What are the key properties of [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 429.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 118163219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).