4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C46H60F3N5O6S3 — CID 155284064

About 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 155284064) has the molecular formula C46H60F3N5O6S3 and a molecular weight of 932.21 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 155284064
• Molecular Formula: C46H60F3N5O6S3
• Molecular Weight: 932.21 g/mol
• Exact Mass: 931.37
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C[C@H](C[C@H](Sc1ccccc1)N(C)CCO)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C46H60F3N5O6S3/c1-32(25-41(52(5)23-24-55)61-36-9-7-6-8-10-36)50-39-16-15-37(26-40(39)62(57,58)46(47,48)49)63(59,60)51-42(56)33-11-13-35(14-12-33)54-21-19-53(20-22-54)28-34-17-18-43(2,3)27-38(34)45-29-44(4,30-45)31-45/h6-16,26,32,41,50,55H,17-25,27-31H2,1-5H3,(H,51,56)/t32-,41+,44?,45?/m1/s1
• InChIKey: XIRYDVLZOSHPQU-PZPQXYJLSA-N
• XLogP: 8.15
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.21
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 155284064) is 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C[C@H](C[C@H](Sc1ccccc1)N(C)CCO)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is XIRYDVLZOSHPQU-PZPQXYJLSA-N. The full InChI is InChI=1S/C46H60F3N5O6S3/c1-32(25-41(52(5)23-24-55)61-36-9-7-6-8-10-36)50-39-16-15-37(26-40(39)62(57,58)46(47,48)49)63(59,60)51-42(56)33-11-13-35(14-12-33)54-21-19-53(20-22-54)28-34-17-18-43(2,3)27-38(34)45-29-44(4,30-45)31-45/h6-16,26,32,41,50,55H,17-25,27-31H2,1-5H3,(H,51,56)/t32-,41+,44?,45?/m1/s1.

What are the key properties of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 932.21 g/mol, XLogP of 8.15, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,4S)-4-[2-hydroxyethyl(methyl)amino]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 155284064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).