3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C29H36Cl2FN3O2S — CID 167062814

About 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 167062814) has the molecular formula C29H36Cl2FN3O2S and a molecular weight of 580.60 g/mol. Its IUPAC name is 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167062814
• Molecular Formula: C29H36Cl2FN3O2S
• Molecular Weight: 580.60 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(NCCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C29H36Cl2FN3O2S/c1-19(27-22(30)11-12-23(32)28(27)31)33-15-6-4-2-3-5-7-16-38-25-10-8-9-20-17-35(18-21(20)25)24-13-14-26(36)34-29(24)37/h8-12,19,24,33H,2-7,13-18H2,1H3,(H,34,36,37)
• InChIKey: UEGHBXJRSIFBHO-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 167062814) is 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CC(NCCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UEGHBXJRSIFBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2FN3O2S/c1-19(27-22(30)11-12-23(32)28(27)31)33-15-6-4-2-3-5-7-16-38-25-10-8-9-20-17-35(18-21(20)25)24-13-14-26(36)34-29(24)37/h8-12,19,24,33H,2-7,13-18H2,1H3,(H,34,36,37).

What are the key properties of 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 580.60 g/mol, XLogP of 7.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167062814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).