4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C48H62F3N5O4S2 — CID 167170139

About 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 167170139) has the molecular formula C48H62F3N5O4S2 and a molecular weight of 894.18 g/mol. Its IUPAC name is 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• PubChem CID: 167170139
• Molecular Formula: C48H62F3N5O4S2
• Molecular Weight: 894.18 g/mol
• Exact Mass: 893.42
• IUPAC Name: 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(C2CC3(C)CC2C3)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C48H62F3N5O4S2/c1-46(2)17-15-41(42-31-47(3)29-35(42)30-47)36(28-46)32-55-19-21-56(22-20-55)38-11-9-34(10-12-38)45(57)53-62(58,59)40-13-14-44(43(27-40)48(49,50)51)52-37(16-18-54-23-25-60-26-24-54)33-61-39-7-5-4-6-8-39/h4-14,27,35,37,42,52H,15-26,28-33H2,1-3H3,(H,53,57)/t35?,37-,42?,47?/m1/s1
• InChIKey: AYZAVAZEYWAWCR-VTCPDLKCSA-N
• XLogP: 9.18
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.18
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 167170139) is 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CC1(C)CCC(C2CC3(C)CC2C3)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The InChIKey is AYZAVAZEYWAWCR-VTCPDLKCSA-N. The full InChI is InChI=1S/C48H62F3N5O4S2/c1-46(2)17-15-41(42-31-47(3)29-35(42)30-47)36(28-46)32-55-19-21-56(22-20-55)38-11-9-34(10-12-38)45(57)53-62(58,59)40-13-14-44(43(27-40)48(49,50)51)52-37(16-18-54-23-25-60-26-24-54)33-61-39-7-5-4-6-8-39/h4-14,27,35,37,42,52H,15-26,28-33H2,1-3H3,(H,53,57)/t35?,37-,42?,47?/m1/s1.

What are the key properties of 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 894.18 g/mol, XLogP of 9.18, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5,5-dimethyl-2-(4-methyl-2-bicyclo[2.1.1]hexanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 167170139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).