3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H48ClF2N5O4 — CID 177163470

About 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163470) has the molecular formula C40H48ClF2N5O4 and a molecular weight of 736.30 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163470
• Molecular Formula: C40H48ClF2N5O4
• Molecular Weight: 736.30 g/mol
• Exact Mass: 735.34
• IUPAC Name: 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(C(=O)N2CCN(C3CCN(CCCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3(F)F)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C40H48ClF2N5O4/c1-39(2)15-13-31(32(23-39)27-6-8-29(41)9-7-27)37(51)47-20-18-46(19-21-47)34-14-17-45(25-40(34,42)43)16-3-4-26-5-10-30-28(22-26)24-48(38(30)52)33-11-12-35(49)44-36(33)50/h5-10,22,33-34H,3-4,11-21,23-25H2,1-2H3,(H,44,49,50)
• InChIKey: QGDZDFNZFZPOAI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.30
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163470) is 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(C(=O)N2CCN(C3CCN(CCCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3(F)F)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QGDZDFNZFZPOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClF2N5O4/c1-39(2)15-13-31(32(23-39)27-6-8-29(41)9-7-27)37(51)47-20-18-46(19-21-47)34-14-17-45(25-40(34,42)43)16-3-4-26-5-10-30-28(22-26)24-48(38(30)52)33-11-12-35(49)44-36(33)50/h5-10,22,33-34H,3-4,11-21,23-25H2,1-2H3,(H,44,49,50).

What are the key properties of 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 736.30 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[4-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).