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

C25H31F3N4S2 — CID 138583601

IUPAC4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine
SMILESCC1C(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)SCN1c1ccncc1
InChIInChI=1S/C25H31F3N4S2/c1-18-24(34-17-32(18)20-7-10-29-11-8-20)33-14-4-12-30-15-19-9-13-31(23(19)16-30)22-6-3-2-5-21(22)25(26,27)28/h2-3,5-8,10-11,18-19,23-24H,4,9,12-17H2,1H3
InChIKeyZBFUSANPAFAPKQ-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.66
Rot. Bonds7

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

4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine (PubChem CID 138583601) has the molecular formula C25H31F3N4S2 and a molecular weight of 508.68 g/mol. Its IUPAC name is 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine.

Molecular Properties

Compound Name4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine
PubChem CID138583601
Molecular FormulaC25H31F3N4S2
Molecular Weight508.68 g/mol
Exact Mass508.19
IUPAC Name4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine
SMILESCC1C(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)SCN1c1ccncc1
InChIInChI=1S/C25H31F3N4S2/c1-18-24(34-17-32(18)20-7-10-29-11-8-20)33-14-4-12-30-15-19-9-13-31(23(19)16-30)22-6-3-2-5-21(22)25(26,27)28/h2-3,5-8,10-11,18-19,23-24H,4,9,12-17H2,1H3
InChIKeyZBFUSANPAFAPKQ-UHFFFAOYSA-N
XLogP5.66
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine?
The IUPAC name of 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine (CID 138583601) is 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine.
What is the SMILES notation for 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine?
The canonical SMILES for 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine is CC1C(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)SCN1c1ccncc1.
What is the InChIKey of 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine?
The InChIKey is ZBFUSANPAFAPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4S2/c1-18-24(34-17-32(18)20-7-10-29-11-8-20)33-14-4-12-30-15-19-9-13-31(23(19)16-30)22-6-3-2-5-21(22)25(26,27)28/h2-3,5-8,10-11,18-19,23-24H,4,9,12-17H2,1H3.
What are the key properties of 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine?
4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine has a molecular weight of 508.68 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyridin-4-yl-5-[3-[1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,3-thiazolidine is sourced from PubChem (CID 138583601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).