4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide

C64H79ClF3N9O12S — CID 165083916

About 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide

4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide (PubChem CID 165083916) has the molecular formula C64H79ClF3N9O12S and a molecular weight of 1290.90 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide
• PubChem CID: 165083916
• Molecular Formula: C64H79ClF3N9O12S
• Molecular Weight: 1290.90 g/mol
• Exact Mass: 1289.52
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide
• SMILES: CC[C@@H](CCN1CCOCC1)Nc1ccc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(CNC(=O)COCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C64H79ClF3N9O12S/c1-3-48(20-23-74-28-31-87-32-29-74)72-52-16-7-43(37-55(52)90(84,85)64(66,67)68)39-70-59(80)45-10-14-49(15-11-45)76-26-24-75(25-27-76)40-46-38-63(2,21-19-50(46)44-8-12-47(65)13-9-44)42-71-57(79)41-89-36-35-88-34-33-86-30-22-69-53-6-4-5-51-58(53)62(83)77(61(51)82)54-17-18-56(78)73-60(54)81/h4-16,37,48,54,69,72H,3,17-36,38-42H2,1-2H3,(H,70,80)(H,71,79)(H,73,78,81)/t48-,54?,63?/m0/s1
• InChIKey: VOODXNIJRUFDCC-WVYYEDCISA-N
• XLogP: 6.92
• TPSA: 246.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.90
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide (CID 165083916) is 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide is CC[C@@H](CCN1CCOCC1)Nc1ccc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(CNC(=O)COCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide?

The InChIKey is VOODXNIJRUFDCC-WVYYEDCISA-N. The full InChI is InChI=1S/C64H79ClF3N9O12S/c1-3-48(20-23-74-28-31-87-32-29-74)72-52-16-7-43(37-55(52)90(84,85)64(66,67)68)39-70-59(80)45-10-14-49(15-11-45)76-26-24-75(25-27-76)40-46-38-63(2,21-19-50(46)44-8-12-47(65)13-9-44)42-71-57(79)41-89-36-35-88-34-33-86-30-22-69-53-6-4-5-51-58(53)62(83)77(61(51)82)54-17-18-56(78)73-60(54)81/h4-16,37,48,54,69,72H,3,17-36,38-42H2,1-2H3,(H,70,80)(H,71,79)(H,73,78,81)/t48-,54?,63?/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide?

4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide has a molecular weight of 1290.90 g/mol, XLogP of 6.92, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5-[[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]methyl]benzamide is sourced from PubChem (CID 165083916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).