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

C23H18F6N2O2 — CID 122362726

IUPAC6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C23H18F6N2O2/c24-22(25,26)11-4-12-33-17-9-7-16(8-10-17)21(23(27,28)29)13-18(15-5-2-1-3-6-15)19(14-30)20(32)31-21/h1-3,5-10H,4,11-13H2,(H,31,32)
InChIKeyBQYWPMFOCUUFDZ-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.66
Rot. Bonds6

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

6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362726) has the molecular formula C23H18F6N2O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362726
Molecular FormulaC23H18F6N2O2
Molecular Weight468.40 g/mol
Exact Mass468.13
IUPAC Name6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C23H18F6N2O2/c24-22(25,26)11-4-12-33-17-9-7-16(8-10-17)21(23(27,28)29)13-18(15-5-2-1-3-6-15)19(14-30)20(32)31-21/h1-3,5-10H,4,11-13H2,(H,31,32)
InChIKeyBQYWPMFOCUUFDZ-UHFFFAOYSA-N
XLogP5.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.66
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 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362726) is 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is N#CC1=C(c2ccccc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is BQYWPMFOCUUFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O2/c24-22(25,26)11-4-12-33-17-9-7-16(8-10-17)21(23(27,28)29)13-18(15-5-2-1-3-6-15)19(14-30)20(32)31-21/h1-3,5-10H,4,11-13H2,(H,31,32).
What are the key properties of 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 468.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).