1-methyl-5-[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]pyridin-2-one

C25H29F3N6OS — CID 126535075

IUPAC1-methyl-5-[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]pyridin-2-one
SMILESCn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccc(=O)n(C)c1
InChIInChI=1S/C25H29F3N6OS/c1-31-14-18(4-9-22(31)35)23-29-30-24(32(23)2)36-13-3-11-33-15-17-10-12-34(21(17)16-33)20-7-5-19(6-8-20)25(26,27)28/h4-9,14,17,21H,3,10-13,15-16H2,1-2H3
InChIKeySTIWHEMFVTWALB-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.89
Rot. Bonds7

About 1-methyl-5-[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]pyridin-2-one

1-methyl-5-[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]pyridin-2-one (PubChem CID 126535075) has the molecular formula C25H29F3N6OS and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-methyl-5-[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]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[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]pyridin-2-one
PubChem CID126535075
Molecular FormulaC25H29F3N6OS
Molecular Weight518.61 g/mol
Exact Mass518.21
IUPAC Name1-methyl-5-[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]pyridin-2-one
SMILESCn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccc(=O)n(C)c1
InChIInChI=1S/C25H29F3N6OS/c1-31-14-18(4-9-22(31)35)23-29-30-24(32(23)2)36-13-3-11-33-15-17-10-12-34(21(17)16-33)20-7-5-19(6-8-20)25(26,27)28/h4-9,14,17,21H,3,10-13,15-16H2,1-2H3
InChIKeySTIWHEMFVTWALB-UHFFFAOYSA-N
XLogP3.89
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-methyl-5-[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]pyridin-2-one with MolForge

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Related Compounds

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
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
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
1-Methyl-4-[4-methyl-5-[3-[1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
CID 126534859
CID 126534860
CID 126534860
CID 126535517
CID 126535517
CID 137040409
CID 137040409
US10273244, Example 64
CID 126533814

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[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]pyridin-2-one?
The IUPAC name of 1-methyl-5-[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]pyridin-2-one (CID 126535075) is 1-methyl-5-[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]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[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]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[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]pyridin-2-one is Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccc(=O)n(C)c1.
What is the InChIKey of 1-methyl-5-[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]pyridin-2-one?
The InChIKey is STIWHEMFVTWALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6OS/c1-31-14-18(4-9-22(31)35)23-29-30-24(32(23)2)36-13-3-11-33-15-17-10-12-34(21(17)16-33)20-7-5-19(6-8-20)25(26,27)28/h4-9,14,17,21H,3,10-13,15-16H2,1-2H3.
What are the key properties of 1-methyl-5-[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]pyridin-2-one?
1-methyl-5-[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]pyridin-2-one has a molecular weight of 518.61 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[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]pyridin-2-one is sourced from PubChem (CID 126535075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).