4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide

C21H11F3N2O5 — CID 134135147

IUPAC4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C21H11F3N2O5/c22-21(23,24)10-4-5-15(25-8-10)26-20(31)9-6-12-17(14(28)7-9)19(30)16-11(18(12)29)2-1-3-13(16)27/h1-8,27-28H,(H,25,26,31)
InChIKeyGKSLPWWVZMCJCK-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.54
Rot. Bonds2

About 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide

4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide (PubChem CID 134135147) has the molecular formula C21H11F3N2O5 and a molecular weight of 428.32 g/mol. Its IUPAC name is 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide
PubChem CID134135147
Molecular FormulaC21H11F3N2O5
Molecular Weight428.32 g/mol
Exact Mass428.06
IUPAC Name4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C21H11F3N2O5/c22-21(23,24)10-4-5-15(25-8-10)26-20(31)9-6-12-17(14(28)7-9)19(30)16-11(18(12)29)2-1-3-13(16)27/h1-8,27-28H,(H,25,26,31)
InChIKeyGKSLPWWVZMCJCK-UHFFFAOYSA-N
XLogP3.54
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide?
The IUPAC name of 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide (CID 134135147) is 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide?
The canonical SMILES for 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide?
The InChIKey is GKSLPWWVZMCJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O5/c22-21(23,24)10-4-5-15(25-8-10)26-20(31)9-6-12-17(14(28)7-9)19(30)16-11(18(12)29)2-1-3-13(16)27/h1-8,27-28H,(H,25,26,31).
What are the key properties of 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide?
4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide has a molecular weight of 428.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)-2-pyridinyl]anthracene-2-carboxamide is sourced from PubChem (CID 134135147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).