1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one

C20H15F5N3O3+ — CID 123484648

IUPAC1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one
SMILESO=c1c(-c2cccc([N+]3=COCC3)c2C(F)(F)F)c(O)c2ncccc2n1CC(F)F
InChIInChI=1S/C20H14F5N3O3/c21-14(22)9-28-13-5-2-6-26-17(13)18(29)15(19(28)30)11-3-1-4-12(16(11)20(23,24)25)27-7-8-31-10-27/h1-6,10,14H,7-9H2/p+1
InChIKeyXQBBLSLMMIYALD-UHFFFAOYSA-O
MW440.35 g/mol
LogP3.76
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one

1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one (PubChem CID 123484648) has the molecular formula C20H15F5N3O3+ and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one
PubChem CID123484648
Molecular FormulaC20H15F5N3O3+
Molecular Weight440.35 g/mol
Exact Mass440.10
IUPAC Name1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one
SMILESO=c1c(-c2cccc([N+]3=COCC3)c2C(F)(F)F)c(O)c2ncccc2n1CC(F)F
InChIInChI=1S/C20H14F5N3O3/c21-14(22)9-28-13-5-2-6-26-17(13)18(29)15(19(28)30)11-3-1-4-12(16(11)20(23,24)25)27-7-8-31-10-27/h1-6,10,14H,7-9H2/p+1
InChIKeyXQBBLSLMMIYALD-UHFFFAOYSA-O
XLogP3.76
TPSA67.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one (CID 123484648) is 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one is O=c1c(-c2cccc([N+]3=COCC3)c2C(F)(F)F)c(O)c2ncccc2n1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one?
The InChIKey is XQBBLSLMMIYALD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14F5N3O3/c21-14(22)9-28-13-5-2-6-26-17(13)18(29)15(19(28)30)11-3-1-4-12(16(11)20(23,24)25)27-7-8-31-10-27/h1-6,10,14H,7-9H2/p+1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one?
1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one has a molecular weight of 440.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 123484648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).