4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C24H27F3N6OS — CID 126534010

About 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 126534010) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• PubChem CID: 126534010
• Molecular Formula: C24H27F3N6OS
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.19
• IUPAC Name: 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• SMILES: Cn1c(SCCCN2C[C@@H]3CCN[C@@H]3C2c2ccc(C(F)(F)F)cc2)nnc1-c1cc[nH]c(=O)c1
• InChI: InChI=1S/C24H27F3N6OS/c1-32-22(16-7-9-28-19(34)13-16)30-31-23(32)35-12-2-11-33-14-17-8-10-29-20(17)21(33)15-3-5-18(6-4-15)24(25,26)27/h3-7,9,13,17,20-21,29H,2,8,10-12,14H2,1H3,(H,28,34)/t17-,20-,21?/m0/s1
• InChIKey: JKTACBQTQIQKHM-LTGDSAQFSA-N
• XLogP: 3.71
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
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)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 126534010) is 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one is Cn1c(SCCCN2C[C@@H]3CCN[C@@H]3C2c2ccc(C(F)(F)F)cc2)nnc1-c1cc[nH]c(=O)c1.

What is the InChIKey of 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The InChIKey is JKTACBQTQIQKHM-LTGDSAQFSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-32-22(16-7-9-28-19(34)13-16)30-31-23(32)35-12-2-11-33-14-17-8-10-29-20(17)21(33)15-3-5-18(6-4-15)24(25,26)27/h3-7,9,13,17,20-21,29H,2,8,10-12,14H2,1H3,(H,28,34)/t17-,20-,21?/m0/s1.

What are the key properties of 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 504.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[(3aS,6aS)-6-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 126534010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).