3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C26H28F3N3O2S — CID 176674540

About 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674540) has the molecular formula C26H28F3N3O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674540
• Molecular Formula: C26H28F3N3O2S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.19
• IUPAC Name: 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4CCC(c5cccc(C(F)(F)F)c5)CC4)cc3C2S)C(=O)N1
• InChI: InChI=1S/C26H28F3N3O2S/c27-26(28,29)20-3-1-2-18(13-20)17-8-10-31(11-9-17)14-16-4-5-19-15-32(25(35)21(19)12-16)22-6-7-23(33)30-24(22)34/h1-5,12-13,17,22,25,35H,6-11,14-15H2,(H,30,33,34)
• InChIKey: GMOMGSPDPSOIIX-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 52.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674540) is 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCC(c5cccc(C(F)(F)F)c5)CC4)cc3C2S)C(=O)N1.

What is the InChIKey of 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GMOMGSPDPSOIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2S/c27-26(28,29)20-3-1-2-18(13-20)17-8-10-31(11-9-17)14-16-4-5-19-15-32(25(35)21(19)12-16)22-6-7-23(33)30-24(22)34/h1-5,12-13,17,22,25,35H,6-11,14-15H2,(H,30,33,34).

What are the key properties of 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 503.59 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).