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

C29H25F3N2O2 — CID 122362693

IUPAC4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C29H25F3N2O2/c1-20-9-11-22(12-10-20)25-18-28(29(30,31)32,34-27(35)26(25)19-33)23-13-15-24(16-14-23)36-17-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-16H,5,8,17-18H2,1H3,(H,34,35)
InChIKeyGWYUTJRXSWJAAZ-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.26
Rot. Bonds7

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

4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362693) has the molecular formula C29H25F3N2O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362693
Molecular FormulaC29H25F3N2O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C29H25F3N2O2/c1-20-9-11-22(12-10-20)25-18-28(29(30,31)32,34-27(35)26(25)19-33)23-13-15-24(16-14-23)36-17-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-16H,5,8,17-18H2,1H3,(H,34,35)
InChIKeyGWYUTJRXSWJAAZ-UHFFFAOYSA-N
XLogP6.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.26
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-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362693) is 4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCc4ccccc4)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is GWYUTJRXSWJAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O2/c1-20-9-11-22(12-10-20)25-18-28(29(30,31)32,34-27(35)26(25)19-33)23-13-15-24(16-14-23)36-17-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-16H,5,8,17-18H2,1H3,(H,34,35).
What are the key properties of 4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-(4-methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 490.53 g/mol, XLogP of 6.26, 7 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-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).