4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile

C28H24F4N2O2S — CID 174612544

About 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile

4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile (PubChem CID 174612544) has the molecular formula C28H24F4N2O2S and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile
• PubChem CID: 174612544
• Molecular Formula: C28H24F4N2O2S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.15
• IUPAC Name: 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile
• SMILES: C=CC(N1CC(C)(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21)S(=O)(=O)c1ccc(C#N)c(F)c1
• InChI: InChI=1S/C28H24F4N2O2S/c1-4-26(37(35,36)23-11-7-20(16-33)24(29)14-23)34-17-27(2,3)15-21-13-19(8-12-25(21)34)18-5-9-22(10-6-18)28(30,31)32/h4-14,26H,1,15,17H2,2-3H3
• InChIKey: RGEHIDIYSUGXTF-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 61.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile (CID 174612544) is 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile is C=CC(N1CC(C)(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21)S(=O)(=O)c1ccc(C#N)c(F)c1.

What is the InChIKey of 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile?

The InChIKey is RGEHIDIYSUGXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O2S/c1-4-26(37(35,36)23-11-7-20(16-33)24(29)14-23)34-17-27(2,3)15-21-13-19(8-12-25(21)34)18-5-9-22(10-6-18)28(30,31)32/h4-14,26H,1,15,17H2,2-3H3.

What are the key properties of 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile?

4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile has a molecular weight of 528.57 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 174612544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).