(2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile

C25H27F3N2O4 — CID 166480435

IUPAC(2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
SMILESN#C/C(C(=O)CCC(O)C(O)CO)=C(\c1ccc2ccccc2c1N1CCCCC1)C(F)(F)F
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)23(19(14-29)20(32)10-11-21(33)22(34)15-31)18-9-8-16-6-2-3-7-17(16)24(18)30-12-4-1-5-13-30/h2-3,6-9,21-22,31,33-34H,1,4-5,10-13,15H2/b23-19-
InChIKeyWHAVSVAOKGTZFF-NMWGTECJSA-N
MW476.50 g/mol
LogP3.73
Rot. Bonds8

About (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile

(2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile (PubChem CID 166480435) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile.

Molecular Properties

Compound Name(2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
PubChem CID166480435
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name(2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
SMILESN#C/C(C(=O)CCC(O)C(O)CO)=C(\c1ccc2ccccc2c1N1CCCCC1)C(F)(F)F
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)23(19(14-29)20(32)10-11-21(33)22(34)15-31)18-9-8-16-6-2-3-7-17(16)24(18)30-12-4-1-5-13-30/h2-3,6-9,21-22,31,33-34H,1,4-5,10-13,15H2/b23-19-
InChIKeyWHAVSVAOKGTZFF-NMWGTECJSA-N
XLogP3.73
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
The IUPAC name of (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile (CID 166480435) is (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile.
What is the SMILES notation for (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
The canonical SMILES for (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile is N#C/C(C(=O)CCC(O)C(O)CO)=C(\c1ccc2ccccc2c1N1CCCCC1)C(F)(F)F.
What is the InChIKey of (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
The InChIKey is WHAVSVAOKGTZFF-NMWGTECJSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c26-25(27,28)23(19(14-29)20(32)10-11-21(33)22(34)15-31)18-9-8-16-6-2-3-7-17(16)24(18)30-12-4-1-5-13-30/h2-3,6-9,21-22,31,33-34H,1,4-5,10-13,15H2/b23-19-.
What are the key properties of (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
(2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile has a molecular weight of 476.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile is sourced from PubChem (CID 166480435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).