(3aR,6aR)-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 126565876

IUPAC(3aR,6aR)-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-/m1/s1
InChIKeyGFXGGKFVAYIGGO-LSTHTHJFSA-N
MW497.59 g/mol
LogP3.61
Rot. Bonds7

About (3aR,6aR)-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

(3aR,6aR)-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 126565876) has the molecular formula C23H30F3N5O2S and a molecular weight of 497.59 g/mol. Its IUPAC name is (3aR,6aR)-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(3aR,6aR)-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 CID126565876
Molecular FormulaC23H30F3N5O2S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC Name(3aR,6aR)-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-/m1/s1
InChIKeyGFXGGKFVAYIGGO-LSTHTHJFSA-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 (3aR,6aR)-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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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-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 (3aR,6aR)-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 126565876) is (3aR,6aR)-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 (3aR,6aR)-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 (3aR,6aR)-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 (3aR,6aR)-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-LSTHTHJFSA-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-/m1/s1.
What are the key properties of (3aR,6aR)-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?
(3aR,6aR)-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 (3aR,6aR)-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 126565876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).