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

C24H18F8N2O3 — CID 78121022

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

4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 78121022) has the molecular formula C24H18F8N2O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• PubChem CID: 78121022
• Molecular Formula: C24H18F8N2O3
• Molecular Weight: 534.40 g/mol
• Exact Mass: 534.12
• IUPAC Name: 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• SMILES: N#CC1=C(c2ccc(OC(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
• InChI: InChI=1S/C24H18F8N2O3/c25-21(26)37-17-6-2-14(3-7-17)18-12-22(24(30,31)32,34-20(35)19(18)13-33)15-4-8-16(9-5-15)36-11-1-10-23(27,28)29/h2-9,21H,1,10-12H2,(H,34,35)
• InChIKey: WEZDTOOCZWOCMC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 78121022) is 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is N#CC1=C(c2ccc(OC(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.

What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The InChIKey is WEZDTOOCZWOCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8N2O3/c25-21(26)37-17-6-2-14(3-7-17)18-12-22(24(30,31)32,34-20(35)19(18)13-33)15-4-8-16(9-5-15)36-11-1-10-23(27,28)29/h2-9,21H,1,10-12H2,(H,34,35).

What are the key properties of 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 534.40 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 78121022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).