bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride

C124H145Cl6F15N26S5 — CID 157377999

About bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride

bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride (PubChem CID 157377999) has the molecular formula C124H145Cl6F15N26S5 and a molecular weight of 2657.73 g/mol. Its IUPAC name is bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride.

Molecular Properties

• Compound Name: bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride
• PubChem CID: 157377999
• Molecular Formula: C124H145Cl6F15N26S5
• Molecular Weight: 2657.73 g/mol
• Exact Mass: 2652.86
• IUPAC Name: bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride
• SMILES: Cl.Cl.Cl.Cl.Cl.Cl.Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccccn1.Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)nnc1-c1ccccc1.Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)nnc1-c1ccccc1.Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccc1.Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccc1
• InChI: InChI=1S/4C25H28F3N5S.C24H27F3N6S.6ClH/c4*1-31-23(18-8-3-2-4-9-18)29-30-24(31)34-15-7-13-32-16-19-12-14-33(22(19)17-32)21-11-6-5-10-20(21)25(26,27)28;1-31-22(20-5-2-3-11-28-20)29-30-23(31)34-14-4-12-32-15-17-10-13-33(21(17)16-32)19-8-6-18(7-9-19)24(25,26)27;;;;;;/h4*2-6,8-11,19,22H,7,12-17H2,1H3;2-3,5-9,11,17,21H,4,10,12-16H2,1H3;6*1H/t4*19-,22+;;;;;;;/m1100......./s1
• InChIKey: ZOBZEHGCOJSAJX-MKTLPQQHSA-N
• XLogP: 27.89
• TPSA: 198.84 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2657.73
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride?

The IUPAC name of bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride (CID 157377999) is bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride.

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

The canonical SMILES for bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccccn1.Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)nnc1-c1ccccc1.Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)nnc1-c1ccccc1.Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccc1.Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccc1.

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

The InChIKey is ZOBZEHGCOJSAJX-MKTLPQQHSA-N. The full InChI is InChI=1S/4C25H28F3N5S.C24H27F3N6S.6ClH/c4*1-31-23(18-8-3-2-4-9-18)29-30-24(31)34-15-7-13-32-16-19-12-14-33(22(19)17-32)21-11-6-5-10-20(21)25(26,27)28;1-31-22(20-5-2-3-11-28-20)29-30-23(31)34-14-4-12-32-15-17-10-13-33(21(17)16-32)19-8-6-18(7-9-19)24(25,26)27;;;;;;/h4*2-6,8-11,19,22H,7,12-17H2,1H3;2-3,5-9,11,17,21H,4,10,12-16H2,1H3;6*1H/t4*19-,22+;;;;;;;/m1100......./s1.

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

bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride has a molecular weight of 2657.73 g/mol, XLogP of 27.89, 35 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3aR,6aR)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis((3aS,6aS)-5-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;hexahydrochloride is sourced from PubChem (CID 157377999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).