(3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C23H30F3N5O2S — CID 126565823

IUPAC(3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1[C@H]1COCCO1
InChIInChI=1S/C23H30F3N5O2S/c1-29-21(20-15-32-10-11-33-20)27-28-22(29)34-12-2-8-30-13-16-7-9-31(19(16)14-30)18-5-3-17(4-6-18)23(24,25)26/h3-6,16,19-20H,2,7-15H2,1H3/t16-,19+,20+/m0/s1
InChIKeyGFXGGKFVAYIGGO-PWIZWCRZSA-N
MW497.59 g/mol
LogP3.61
Rot. Bonds7

About (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126565823) has the molecular formula C23H30F3N5O2S and a molecular weight of 497.59 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126565823
Molecular FormulaC23H30F3N5O2S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC Name(3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1[C@H]1COCCO1
InChIInChI=1S/C23H30F3N5O2S/c1-29-21(20-15-32-10-11-33-20)27-28-22(29)34-12-2-8-30-13-16-7-9-31(19(16)14-30)18-5-3-17(4-6-18)23(24,25)26/h3-6,16,19-20H,2,7-15H2,1H3/t16-,19+,20+/m0/s1
InChIKeyGFXGGKFVAYIGGO-PWIZWCRZSA-N
XLogP3.61
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole 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
CID 126534182
CID 126534182
CID 126533798
CID 126533798
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 126535075
CID 126535075
US10273244, Example 59
CID 126534020
US10273244, Example 44
CID 126534174
US10273244, Example 60
CID 126565818
US10273244, Example 219
CID 126533468
US10273244, Example 212
CID 126533576
US10273244, Example 34
CID 126533984

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126565823) is (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1[C@H]1COCCO1.
What is the InChIKey of (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is GFXGGKFVAYIGGO-PWIZWCRZSA-N. The full InChI is InChI=1S/C23H30F3N5O2S/c1-29-21(20-15-32-10-11-33-20)27-28-22(29)34-12-2-8-30-13-16-7-9-31(19(16)14-30)18-5-3-17(4-6-18)23(24,25)26/h3-6,16,19-20H,2,7-15H2,1H3/t16-,19+,20+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 497.59 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-[[5-[(2S)-1,4-dioxan-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126565823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).