methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate

C49H64F5N5O7S3 — CID 155473089

About methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate

methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate (PubChem CID 155473089) has the molecular formula C49H64F5N5O7S3 and a molecular weight of 1026.27 g/mol. Its IUPAC name is methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 155473089
• Molecular Formula: C49H64F5N5O7S3
• Molecular Weight: 1026.27 g/mol
• Exact Mass: 1025.39
• IUPAC Name: methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate
• SMILES: COC(=O)C1(C)CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(CCCC(F)F)CC(C)(C)CC5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C49H64F5N5O7S3/c1-47(2)21-19-37(36(32-47)9-8-12-44(50)51)33-58-27-29-59(30-28-58)39-15-13-35(14-16-39)45(60)56-69(64,65)41-17-18-42(43(31-41)68(62,63)49(52,53)54)55-38(34-67-40-10-6-5-7-11-40)20-24-57-25-22-48(3,23-26-57)46(61)66-4/h5-7,10-11,13-18,31,38,44,55H,8-9,12,19-30,32-34H2,1-4H3,(H,56,60)
• InChIKey: ZEUCSEKWFCPFJK-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.27
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate (CID 155473089) is methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(CCCC(F)F)CC(C)(C)CC5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1.

What is the InChIKey of methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate?

The InChIKey is ZEUCSEKWFCPFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64F5N5O7S3/c1-47(2)21-19-37(36(32-47)9-8-12-44(50)51)33-58-27-29-59(30-28-58)39-15-13-35(14-16-39)45(60)56-69(64,65)41-17-18-42(43(31-41)68(62,63)49(52,53)54)55-38(34-67-40-10-6-5-7-11-40)20-24-57-25-22-48(3,23-26-57)46(61)66-4/h5-7,10-11,13-18,31,38,44,55H,8-9,12,19-30,32-34H2,1-4H3,(H,56,60).

What are the key properties of methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate?

methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 1026.27 g/mol, XLogP of 9.40, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 155473089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).