5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one

C26H24F3N3OS — CID 24821262

About 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one

5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one (PubChem CID 24821262) has the molecular formula C26H24F3N3OS and a molecular weight of 483.56 g/mol. Its IUPAC name is 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one
• PubChem CID: 24821262
• Molecular Formula: C26H24F3N3OS
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.16
• IUPAC Name: 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(Cc2ccc(-c3cccc(CN4CCCc5cc(C(F)(F)F)ccc54)c3)cc2)SN1
• InChI: InChI=1S/C26H24F3N3OS/c27-26(28,29)23-10-11-24-22(14-23)5-2-12-31(24)15-19-3-1-4-21(13-19)20-8-6-18(7-9-20)16-32-17-25(33)30-34-32/h1,3-4,6-11,13-14H,2,5,12,15-17H2,(H,30,33)
• InChIKey: PJSBCVSRLIMGIN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one (CID 24821262) is 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one is O=C1CN(Cc2ccc(-c3cccc(CN4CCCc5cc(C(F)(F)F)ccc54)c3)cc2)SN1.

What is the InChIKey of 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one?

The InChIKey is PJSBCVSRLIMGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3OS/c27-26(28,29)23-10-11-24-22(14-23)5-2-12-31(24)15-19-3-1-4-21(13-19)20-8-6-18(7-9-20)16-32-17-25(33)30-34-32/h1,3-4,6-11,13-14H,2,5,12,15-17H2,(H,30,33).

What are the key properties of 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one?

5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one has a molecular weight of 483.56 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 24821262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).