bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride

C96H140Cl4F4N20S4 — CID 160673424

About bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride

bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride (PubChem CID 160673424) has the molecular formula C96H140Cl4F4N20S4 and a molecular weight of 1920.39 g/mol. Its IUPAC name is bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride.

Molecular Properties

• Compound Name: bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride
• PubChem CID: 160673424
• Molecular Formula: C96H140Cl4F4N20S4
• Molecular Weight: 1920.39 g/mol
• Exact Mass: 1916.91
• IUPAC Name: bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1C1CCCCC1.Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1C1CCCCC1.Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1C1CCCCC1.Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1C1CCCCC1
• InChI: InChI=1S/4C24H34FN5S.4ClH/c4*1-28-23(18-6-3-2-4-7-18)26-27-24(28)31-15-5-13-29-16-19-12-14-30(22(19)17-29)21-10-8-20(25)9-11-21;;;;/h4*8-11,18-19,22H,2-7,12-17H2,1H3;4*1H/t4*19-,22+;;;;/m1100..../s1
• InChIKey: ZIOKWJHVKSMSEC-ULJKBRQXSA-N
• XLogP: 20.47
• TPSA: 148.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.39
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride?

The IUPAC name of bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride (CID 160673424) is bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride.

What is the SMILES notation for bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride?

The canonical SMILES for bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride is Cl.Cl.Cl.Cl.Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1C1CCCCC1.Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1C1CCCCC1.Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1C1CCCCC1.Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1C1CCCCC1.

What is the InChIKey of bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride?

The InChIKey is ZIOKWJHVKSMSEC-ULJKBRQXSA-N. The full InChI is InChI=1S/4C24H34FN5S.4ClH/c4*1-28-23(18-6-3-2-4-7-18)26-27-24(28)31-15-5-13-29-16-19-12-14-30(22(19)17-29)21-10-8-20(25)9-11-21;;;;/h4*8-11,18-19,22H,2-7,12-17H2,1H3;4*1H/t4*19-,22+;;;;/m1100..../s1.

What are the key properties of bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride?

bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride has a molecular weight of 1920.39 g/mol, XLogP of 20.47, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);tetrahydrochloride is sourced from PubChem (CID 160673424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).