3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid

C26H27F3N2O4S2 — CID 19930524

About 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid

3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 19930524) has the molecular formula C26H27F3N2O4S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid
• PubChem CID: 19930524
• Molecular Formula: C26H27F3N2O4S2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.14
• IUPAC Name: 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid
• SMILES: CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(C(F)(F)F)cc3n2)c1
• InChI: InChI=1S/C26H27F3N2O4S2/c1-31(2)23(32)10-12-36-25(37-13-11-24(33)34)18-4-3-5-21(14-18)35-16-20-9-7-17-6-8-19(26(27,28)29)15-22(17)30-20/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,33,34)
• InChIKey: QPDORDYHGQMFTL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid?

The IUPAC name of 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid (CID 19930524) is 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid?

The canonical SMILES for 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid is CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(C(F)(F)F)cc3n2)c1.

What is the InChIKey of 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid?

The InChIKey is QPDORDYHGQMFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S2/c1-31(2)23(32)10-12-36-25(37-13-11-24(33)34)18-4-3-5-21(14-18)35-16-20-9-7-17-6-8-19(26(27,28)29)15-22(17)30-20/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,33,34).

What are the key properties of 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid?

3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 552.64 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 19930524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).