5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C29H27Cl2F2N5O5 — CID 177163352

About 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177163352) has the molecular formula C29H27Cl2F2N5O5 and a molecular weight of 634.47 g/mol. Its IUPAC name is 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177163352
• Molecular Formula: C29H27Cl2F2N5O5
• Molecular Weight: 634.47 g/mol
• Exact Mass: 633.14
• IUPAC Name: 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(C(=O)N4CCC(N5CCN(c6cccc(Cl)c6Cl)CC5)C(F)(F)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H27Cl2F2N5O5/c30-19-2-1-3-20(24(19)31)35-10-12-36(13-11-35)22-8-9-37(15-29(22,32)33)26(41)16-4-5-17-18(14-16)28(43)38(27(17)42)21-6-7-23(39)34-25(21)40/h1-5,14,21-22H,6-13,15H2,(H,34,39,40)
• InChIKey: AIMZIRJIDOQAKV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.47
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177163352) is 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(C(=O)N4CCC(N5CCN(c6cccc(Cl)c6Cl)CC5)C(F)(F)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AIMZIRJIDOQAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F2N5O5/c30-19-2-1-3-20(24(19)31)35-10-12-36(13-11-35)22-8-9-37(15-29(22,32)33)26(41)16-4-5-17-18(14-16)28(43)38(27(17)42)21-6-7-23(39)34-25(21)40/h1-5,14,21-22H,6-13,15H2,(H,34,39,40).

What are the key properties of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 634.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3,3-difluoropiperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177163352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).