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

C26H35F3N6OS — CID 126534521

IUPAC1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)CC1
InChIInChI=1S/C26H35F3N6OS/c1-18(36)34-12-8-19(9-13-34)24-30-31-25(32(24)2)37-15-3-11-33-16-20-10-14-35(23(20)17-33)22-6-4-21(5-7-22)26(27,28)29/h4-7,19-20,23H,3,8-17H2,1-2H3
InChIKeyJFJLJDBEIHLBLY-UHFFFAOYSA-N
MW536.67 g/mol
LogP4.25
Rot. Bonds7

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

1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 126534521) has the molecular formula C26H35F3N6OS and a molecular weight of 536.67 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID126534521
Molecular FormulaC26H35F3N6OS
Molecular Weight536.67 g/mol
Exact Mass536.25
IUPAC Name1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)CC1
InChIInChI=1S/C26H35F3N6OS/c1-18(36)34-12-8-19(9-13-34)24-30-31-25(32(24)2)37-15-3-11-33-16-20-10-14-35(23(20)17-33)22-6-4-21(5-7-22)26(27,28)29/h4-7,19-20,23H,3,8-17H2,1-2H3
InChIKeyJFJLJDBEIHLBLY-UHFFFAOYSA-N
XLogP4.25
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-Fluorophenyl)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533669
CID 126533810
CID 126533810
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
CID 126534022
CID 126534182
CID 126534182
CID 126533798
CID 126533798
4-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 126533847
5-[3-[[4-Methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533969
CID 126534041
CID 126534041
CID 126534069
CID 126534069
CID 126534204
CID 126534204
4-[5-[3-[1-(4-Fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 126534441
CID 126534764
CID 126534764

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 126534521) is 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is JFJLJDBEIHLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6OS/c1-18(36)34-12-8-19(9-13-34)24-30-31-25(32(24)2)37-15-3-11-33-16-20-10-14-35(23(20)17-33)22-6-4-21(5-7-22)26(27,28)29/h4-7,19-20,23H,3,8-17H2,1-2H3.
What are the key properties of 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 536.67 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 126534521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).