(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile

C22H21F3N2O4 — CID 166480427

IUPAC(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
SMILESN#C/C(C(=O)CCC(O)C(O)CO)=C(\c1ccc2cc(N3CC3)ccc2c1)C(F)(F)F
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)21(17(11-26)18(29)5-6-19(30)20(31)12-28)15-2-1-14-10-16(27-7-8-27)4-3-13(14)9-15/h1-4,9-10,19-20,28,30-31H,5-8,12H2/b21-17-
InChIKeyNRXVGTBCNXUGCK-FXBPSFAMSA-N
MW434.41 g/mol
LogP2.56
Rot. Bonds8

About (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile

(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile (PubChem CID 166480427) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile.

Molecular Properties

Compound Name(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
PubChem CID166480427
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
SMILESN#C/C(C(=O)CCC(O)C(O)CO)=C(\c1ccc2cc(N3CC3)ccc2c1)C(F)(F)F
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)21(17(11-26)18(29)5-6-19(30)20(31)12-28)15-2-1-14-10-16(27-7-8-27)4-3-13(14)9-15/h1-4,9-10,19-20,28,30-31H,5-8,12H2/b21-17-
InChIKeyNRXVGTBCNXUGCK-FXBPSFAMSA-N
XLogP2.56
TPSA104.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
The IUPAC name of (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile (CID 166480427) is (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile.
What is the SMILES notation for (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
The canonical SMILES for (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile is N#C/C(C(=O)CCC(O)C(O)CO)=C(\c1ccc2cc(N3CC3)ccc2c1)C(F)(F)F.
What is the InChIKey of (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
The InChIKey is NRXVGTBCNXUGCK-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c23-22(24,25)21(17(11-26)18(29)5-6-19(30)20(31)12-28)15-2-1-14-10-16(27-7-8-27)4-3-13(14)9-15/h1-4,9-10,19-20,28,30-31H,5-8,12H2/b21-17-.
What are the key properties of (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile has a molecular weight of 434.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile is sourced from PubChem (CID 166480427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).