(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile

C25H27F3N2O3 — CID 166480436

IUPAC(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile
SMILESCC1CCCCN1c1ccc2cc(/C(=C(\C#N)C(=O)CCC(O)CO)C(F)(F)F)ccc2c1
InChIInChI=1S/C25H27F3N2O3/c1-16-4-2-3-11-30(16)20-8-7-17-12-19(6-5-18(17)13-20)24(25(26,27)28)22(14-29)23(33)10-9-21(32)15-31/h5-8,12-13,16,21,31-32H,2-4,9-11,15H2,1H3/b24-22-
InChIKeyQFYMYGOTGMWUTO-GYHWCHFESA-N
MW460.50 g/mol
LogP4.76
Rot. Bonds7

About (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile

(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile (PubChem CID 166480436) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile.

Molecular Properties

Compound Name(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile
PubChem CID166480436
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile
SMILESCC1CCCCN1c1ccc2cc(/C(=C(\C#N)C(=O)CCC(O)CO)C(F)(F)F)ccc2c1
InChIInChI=1S/C25H27F3N2O3/c1-16-4-2-3-11-30(16)20-8-7-17-12-19(6-5-18(17)13-20)24(25(26,27)28)22(14-29)23(33)10-9-21(32)15-31/h5-8,12-13,16,21,31-32H,2-4,9-11,15H2,1H3/b24-22-
InChIKeyQFYMYGOTGMWUTO-GYHWCHFESA-N
XLogP4.76
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile?
The IUPAC name of (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile (CID 166480436) is (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile.
What is the SMILES notation for (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile?
The canonical SMILES for (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile is CC1CCCCN1c1ccc2cc(/C(=C(\C#N)C(=O)CCC(O)CO)C(F)(F)F)ccc2c1.
What is the InChIKey of (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile?
The InChIKey is QFYMYGOTGMWUTO-GYHWCHFESA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-16-4-2-3-11-30(16)20-8-7-17-12-19(6-5-18(17)13-20)24(25(26,27)28)22(14-29)23(33)10-9-21(32)15-31/h5-8,12-13,16,21,31-32H,2-4,9-11,15H2,1H3/b24-22-.
What are the key properties of (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile?
(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile has a molecular weight of 460.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile is sourced from PubChem (CID 166480436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).