1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one

C25H21F4NO3S — CID 162038224

About 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one

1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 162038224) has the molecular formula C25H21F4NO3S and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
• PubChem CID: 162038224
• Molecular Formula: C25H21F4NO3S
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
• SMILES: O=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H21F4NO3S/c26-20-9-11-22(12-10-20)34(32,33)30-13-3-5-18-8-7-17(15-24(18)30)14-21(31)16-19-4-1-2-6-23(19)25(27,28)29/h1-2,4,6-12,15H,3,5,13-14,16H2
• InChIKey: YWXUEPIEFPGEFR-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?

The IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one (CID 162038224) is 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one.

What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?

The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)Cc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?

The InChIKey is YWXUEPIEFPGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO3S/c26-20-9-11-22(12-10-20)34(32,33)30-13-3-5-18-8-7-17(15-24(18)30)14-21(31)16-19-4-1-2-6-23(19)25(27,28)29/h1-2,4,6-12,15H,3,5,13-14,16H2.

What are the key properties of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?

1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 491.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 162038224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).