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

C25H25F3N2O2 — CID 122362695

IUPAC2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCC(C)C)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H25F3N2O2/c1-16(2)12-13-32-20-10-8-19(9-11-20)24(25(26,27)28)14-21(22(15-29)23(31)30-24)18-6-4-17(3)5-7-18/h4-11,16H,12-14H2,1-3H3,(H,30,31)
InChIKeyASJTTWQXRPDGGS-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.67
Rot. Bonds6

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

2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362695) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362695
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCC(C)C)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H25F3N2O2/c1-16(2)12-13-32-20-10-8-19(9-11-20)24(25(26,27)28)14-21(22(15-29)23(31)30-24)18-6-4-17(3)5-7-18/h4-11,16H,12-14H2,1-3H3,(H,30,31)
InChIKeyASJTTWQXRPDGGS-UHFFFAOYSA-N
XLogP5.67
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362695) is 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCC(C)C)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is ASJTTWQXRPDGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-16(2)12-13-32-20-10-8-19(9-11-20)24(25(26,27)28)14-21(22(15-29)23(31)30-24)18-6-4-17(3)5-7-18/h4-11,16H,12-14H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 442.48 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).