4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol

C30H50F3N3O3S2 — CID 170638279

About 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol

4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol (PubChem CID 170638279) has the molecular formula C30H50F3N3O3S2 and a molecular weight of 621.88 g/mol. Its IUPAC name is 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol.

Molecular Properties

• Compound Name: 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol
• PubChem CID: 170638279
• Molecular Formula: C30H50F3N3O3S2
• Molecular Weight: 621.88 g/mol
• Exact Mass: 621.32
• IUPAC Name: 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol
• SMILES: CCC(CC(C)(F)F)C(=O)N1CCC(NS(=O)N(C)C)C(COC2CCC(c3cccc(F)c3)CC2)C1.CCCS
• InChI: InChI=1S/C27H42F3N3O3S.C3H8S/c1-5-19(16-27(2,29)30)26(34)33-14-13-25(31-37(35)32(3)4)22(17-33)18-36-24-11-9-20(10-12-24)21-7-6-8-23(28)15-21;1-2-3-4/h6-8,15,19-20,22,24-25,31H,5,9-14,16-18H2,1-4H3;4H,2-3H2,1H3
• InChIKey: WLVWJFZYRXVECY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 61.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.88
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol?

The IUPAC name of 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol (CID 170638279) is 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol.

What is the SMILES notation for 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol?

The canonical SMILES for 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol is CCC(CC(C)(F)F)C(=O)N1CCC(NS(=O)N(C)C)C(COC2CCC(c3cccc(F)c3)CC2)C1.CCCS.

What is the InChIKey of 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol?

The InChIKey is WLVWJFZYRXVECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F3N3O3S.C3H8S/c1-5-19(16-27(2,29)30)26(34)33-14-13-25(31-37(35)32(3)4)22(17-33)18-36-24-11-9-20(10-12-24)21-7-6-8-23(28)15-21;1-2-3-4/h6-8,15,19-20,22,24-25,31H,5,9-14,16-18H2,1-4H3;4H,2-3H2,1H3.

What are the key properties of 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol?

4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol has a molecular weight of 621.88 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol is sourced from PubChem (CID 170638279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).