4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol

C25H34F3N5OS — CID 126533468

About 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol

4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 126533468) has the molecular formula C25H34F3N5OS and a molecular weight of 509.64 g/mol. Its IUPAC name is 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol
• PubChem CID: 126533468
• Molecular Formula: C25H34F3N5OS
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.24
• IUPAC Name: 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol
• SMILES: Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1C1CCC(O)CC1
• InChI: InChI=1S/C25H34F3N5OS/c1-31-23(17-3-9-21(34)10-4-17)29-30-24(31)35-14-2-12-32-15-18-11-13-33(22(18)16-32)20-7-5-19(6-8-20)25(26,27)28/h5-8,17-18,21-22,34H,2-4,9-16H2,1H3/t17?,18-,21?,22+/m0/s1
• InChIKey: YHKSIIGCRXQDQA-IVFBNWJGSA-N
• XLogP: 4.55
• TPSA: 57.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol (CID 126533468) is 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol is Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1C1CCC(O)CC1.

What is the InChIKey of 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?

The InChIKey is YHKSIIGCRXQDQA-IVFBNWJGSA-N. The full InChI is InChI=1S/C25H34F3N5OS/c1-31-23(17-3-9-21(34)10-4-17)29-30-24(31)35-14-2-12-32-15-18-11-13-33(22(18)16-32)20-7-5-19(6-8-20)25(26,27)28/h5-8,17-18,21-22,34H,2-4,9-16H2,1H3/t17?,18-,21?,22+/m0/s1.

What are the key properties of 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?

4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 509.64 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 126533468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).