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

C24H17F6N3O2 — CID 122362721

IUPAC4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccc(C#N)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H17F6N3O2/c25-23(26,27)10-1-11-35-18-8-6-17(7-9-18)22(24(28,29)30)12-19(20(14-32)21(34)33-22)16-4-2-15(13-31)3-5-16/h2-9H,1,10-12H2,(H,33,34)
InChIKeyDDFSXUYDYSASSJ-UHFFFAOYSA-N
MW493.41 g/mol
LogP5.53
Rot. Bonds6

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

4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362721) has the molecular formula C24H17F6N3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362721
Molecular FormulaC24H17F6N3O2
Molecular Weight493.41 g/mol
Exact Mass493.12
IUPAC Name4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccc(C#N)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H17F6N3O2/c25-23(26,27)10-1-11-35-18-8-6-17(7-9-18)22(24(28,29)30)12-19(20(14-32)21(34)33-22)16-4-2-15(13-31)3-5-16/h2-9H,1,10-12H2,(H,33,34)
InChIKeyDDFSXUYDYSASSJ-UHFFFAOYSA-N
XLogP5.53
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362721) is 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is N#CC1=C(c2ccc(C#N)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is DDFSXUYDYSASSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O2/c25-23(26,27)10-1-11-35-18-8-6-17(7-9-18)22(24(28,29)30)12-19(20(14-32)21(34)33-22)16-4-2-15(13-31)3-5-16/h2-9H,1,10-12H2,(H,33,34).
What are the key properties of 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 493.41 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).