4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid

C19H10F5NO4 — CID 175838813

IUPAC4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILES[2H]C([2H])([2H])C1=C(Cc2ccnc(C(=O)O)c2C(F)(F)F)C(=O)c2c(F)ccc(F)c2C1=O
InChIInChI=1S/C19H10F5NO4/c1-7-9(17(27)13-11(21)3-2-10(20)12(13)16(7)26)6-8-4-5-25-15(18(28)29)14(8)19(22,23)24/h2-5H,6H2,1H3,(H,28,29)/i1D3
InChIKeyGJXMLKOAXJCQDS-FIBGUPNXSA-N
MW414.30 g/mol
LogP4.01
Rot. Bonds4

About 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid

4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 175838813) has the molecular formula C19H10F5NO4 and a molecular weight of 414.30 g/mol. Its IUPAC name is 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID175838813
Molecular FormulaC19H10F5NO4
Molecular Weight414.30 g/mol
Exact Mass414.07
IUPAC Name4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILES[2H]C([2H])([2H])C1=C(Cc2ccnc(C(=O)O)c2C(F)(F)F)C(=O)c2c(F)ccc(F)c2C1=O
InChIInChI=1S/C19H10F5NO4/c1-7-9(17(27)13-11(21)3-2-10(20)12(13)16(7)26)6-8-4-5-25-15(18(28)29)14(8)19(22,23)24/h2-5H,6H2,1H3,(H,28,29)/i1D3
InChIKeyGJXMLKOAXJCQDS-FIBGUPNXSA-N
XLogP4.01
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid (CID 175838813) is 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid is [2H]C([2H])([2H])C1=C(Cc2ccnc(C(=O)O)c2C(F)(F)F)C(=O)c2c(F)ccc(F)c2C1=O.
What is the InChIKey of 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is GJXMLKOAXJCQDS-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H10F5NO4/c1-7-9(17(27)13-11(21)3-2-10(20)12(13)16(7)26)6-8-4-5-25-15(18(28)29)14(8)19(22,23)24/h2-5H,6H2,1H3,(H,28,29)/i1D3.
What are the key properties of 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 414.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 175838813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).