4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C67H84F5N9O10S3 — CID 166823435

About 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 166823435) has the molecular formula C67H84F5N9O10S3 and a molecular weight of 1366.65 g/mol. Its IUPAC name is 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 166823435
• Molecular Formula: C67H84F5N9O10S3
• Molecular Weight: 1366.65 g/mol
• Exact Mass: 1365.54
• IUPAC Name: 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CCC1(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC(CCN6CCN(C(=O)CCCCCNc7cccc8c7C(=O)N(C(C=O)CCC(=O)NC)C8=O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)CCC(C)(C)C2)CC1C(F)F
• InChI: InChI=1S/C67H84F5N9O10S3/c1-5-66(41-54(66)61(68)69)53-40-65(2,3)28-26-46(53)42-78-33-35-79(36-34-78)48-20-18-45(19-21-48)62(85)76-94(90,91)51-23-24-55(57(39-51)93(88,89)67(70,71)72)75-47(44-92-50-13-8-6-9-14-50)27-30-77-31-37-80(38-32-77)59(84)17-10-7-11-29-74-56-16-12-15-52-60(56)64(87)81(63(52)86)49(43-82)22-25-58(83)73-4/h6,8-9,12-16,18-21,23-24,39,43,47,49,54,61,74-75H,5,7,10-11,17,22,25-38,40-42,44H2,1-4H3,(H,73,83)(H,76,85)
• InChIKey: IRIYNTTVKGXZTR-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 235.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.65
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 166823435) is 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CCC1(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC(CCN6CCN(C(=O)CCCCCNc7cccc8c7C(=O)N(C(C=O)CCC(=O)NC)C8=O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)CCC(C)(C)C2)CC1C(F)F.

What is the InChIKey of 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is IRIYNTTVKGXZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H84F5N9O10S3/c1-5-66(41-54(66)61(68)69)53-40-65(2,3)28-26-46(53)42-78-33-35-79(36-34-78)48-20-18-45(19-21-48)62(85)76-94(90,91)51-23-24-55(57(39-51)93(88,89)67(70,71)72)75-47(44-92-50-13-8-6-9-14-50)27-30-77-31-37-80(38-32-77)59(84)17-10-7-11-29-74-56-16-12-15-52-60(56)64(87)81(63(52)86)49(43-82)22-25-58(83)73-4/h6,8-9,12-16,18-21,23-24,39,43,47,49,54,61,74-75H,5,7,10-11,17,22,25-38,40-42,44H2,1-4H3,(H,73,83)(H,76,85).

What are the key properties of 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1366.65 g/mol, XLogP of 9.88, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-(difluoromethyl)-1-ethylcyclopropyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 166823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).