3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione

C58H44F6N4O6S2 — CID 159465926

About 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione

3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione (PubChem CID 159465926) has the molecular formula C58H44F6N4O6S2 and a molecular weight of 1071.13 g/mol. Its IUPAC name is 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione
• PubChem CID: 159465926
• Molecular Formula: C58H44F6N4O6S2
• Molecular Weight: 1071.13 g/mol
• Exact Mass: 1070.26
• IUPAC Name: 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione
• SMILES: NCCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
• InChI: InChI=1S/C33H23F3N2O4S.C25H21F3N2O2S/c34-33(35,36)29-14-5-13-26-25(15-16-37-30(26)29)23-9-3-7-21(19-23)22-8-4-10-24(20-22)43(41,42)18-6-17-38-31(39)27-11-1-2-12-28(27)32(38)40;26-25(27,28)23-10-3-9-22-21(11-13-30-24(22)23)19-7-1-5-17(15-19)18-6-2-8-20(16-18)33(31,32)14-4-12-29/h1-5,7-16,19-20H,6,17-18H2;1-3,5-11,13,15-16H,4,12,14,29H2
• InChIKey: LVEGSPOOCQHVAR-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 157.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.13
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?

The IUPAC name of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione (CID 159465926) is 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione.

What is the SMILES notation for 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?

The canonical SMILES for 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione is NCCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.

What is the InChIKey of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?

The InChIKey is LVEGSPOOCQHVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N2O4S.C25H21F3N2O2S/c34-33(35,36)29-14-5-13-26-25(15-16-37-30(26)29)23-9-3-7-21(19-23)22-8-4-10-24(20-22)43(41,42)18-6-17-38-31(39)27-11-1-2-12-28(27)32(38)40;26-25(27,28)23-10-3-9-22-21(11-13-30-24(22)23)19-7-1-5-17(15-19)18-6-2-8-20(16-18)33(31,32)14-4-12-29/h1-5,7-16,19-20H,6,17-18H2;1-3,5-11,13,15-16H,4,12,14,29H2.

What are the key properties of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?

3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione has a molecular weight of 1071.13 g/mol, XLogP of 12.76, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropan-1-amine;2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 159465926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).