4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C26H24F6N2O2 — CID 78120688

IUPAC4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H24F6N2O2/c1-17-5-7-18(8-6-17)21-15-24(26(30,31)32,34-23(35)22(21)16-33)19-9-11-20(12-10-19)36-14-4-2-3-13-25(27,28)29/h5-12H,2-4,13-15H2,1H3,(H,34,35)
InChIKeyFXSFZQOTXHKEHM-UHFFFAOYSA-N
MW510.48 g/mol
LogP6.75
Rot. Bonds8

About 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 78120688) has the molecular formula C26H24F6N2O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID78120688
Molecular FormulaC26H24F6N2O2
Molecular Weight510.48 g/mol
Exact Mass510.17
IUPAC Name4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H24F6N2O2/c1-17-5-7-18(8-6-17)21-15-24(26(30,31)32,34-23(35)22(21)16-33)19-9-11-20(12-10-19)36-14-4-2-3-13-25(27,28)29/h5-12H,2-4,13-15H2,1H3,(H,34,35)
InChIKeyFXSFZQOTXHKEHM-UHFFFAOYSA-N
XLogP6.75
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 78120688) is 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is FXSFZQOTXHKEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N2O2/c1-17-5-7-18(8-6-17)21-15-24(26(30,31)32,34-23(35)22(21)16-33)19-9-11-20(12-10-19)36-14-4-2-3-13-25(27,28)29/h5-12H,2-4,13-15H2,1H3,(H,34,35).
What are the key properties of 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 510.48 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 78120688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).