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

C24H17F9N2O3 — CID 122362730

IUPAC6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccc(OC(F)(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H17F9N2O3/c25-22(26,27)10-1-11-37-16-8-4-15(5-9-16)21(23(28,29)30)12-18(19(13-34)20(36)35-21)14-2-6-17(7-3-14)38-24(31,32)33/h2-9H,1,10-12H2,(H,35,36)
InChIKeyWQVUELUBRNMKQI-UHFFFAOYSA-N
MW552.39 g/mol
LogP6.56
Rot. Bonds7

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

6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362730) has the molecular formula C24H17F9N2O3 and a molecular weight of 552.39 g/mol. Its IUPAC name is 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362730
Molecular FormulaC24H17F9N2O3
Molecular Weight552.39 g/mol
Exact Mass552.11
IUPAC Name6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=C(c2ccc(OC(F)(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H17F9N2O3/c25-22(26,27)10-1-11-37-16-8-4-15(5-9-16)21(23(28,29)30)12-18(19(13-34)20(36)35-21)14-2-6-17(7-3-14)38-24(31,32)33/h2-9H,1,10-12H2,(H,35,36)
InChIKeyWQVUELUBRNMKQI-UHFFFAOYSA-N
XLogP6.56
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.39
LogP ≤ 56.56
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 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362730) is 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is N#CC1=C(c2ccc(OC(F)(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is WQVUELUBRNMKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F9N2O3/c25-22(26,27)10-1-11-37-16-8-4-15(5-9-16)21(23(28,29)30)12-18(19(13-34)20(36)35-21)14-2-6-17(7-3-14)38-24(31,32)33/h2-9H,1,10-12H2,(H,35,36).
What are the key properties of 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 552.39 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).