1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

C21H25F3N2O4S2 — CID 155824491

IUPAC1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(c3ccccc3)CCN(Cc3cccs3)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S2.C2HF3O2/c1-25(22,23)21-12-10-19(16-6-3-2-4-7-16)9-11-20(15-18(19)21)14-17-8-5-13-24-17;3-2(4,5)1(6)7/h2-8,13,18H,9-12,14-15H2,1H3;(H,6,7)
InChIKeyFBNRFEUEZAZYCO-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.56
Rot. Bonds4

About 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155824491) has the molecular formula C21H25F3N2O4S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155824491
Molecular FormulaC21H25F3N2O4S2
Molecular Weight490.57 g/mol
Exact Mass490.12
IUPAC Name1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(c3ccccc3)CCN(Cc3cccs3)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S2.C2HF3O2/c1-25(22,23)21-12-10-19(16-6-3-2-4-7-16)9-11-20(15-18(19)21)14-17-8-5-13-24-17;3-2(4,5)1(6)7/h2-8,13,18H,9-12,14-15H2,1H3;(H,6,7)
InChIKeyFBNRFEUEZAZYCO-UHFFFAOYSA-N
XLogP3.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 155824491) is 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(c3ccccc3)CCN(Cc3cccs3)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FBNRFEUEZAZYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2.C2HF3O2/c1-25(22,23)21-12-10-19(16-6-3-2-4-7-16)9-11-20(15-18(19)21)14-17-8-5-13-24-17;3-2(4,5)1(6)7/h2-8,13,18H,9-12,14-15H2,1H3;(H,6,7).
What are the key properties of 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 490.57 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).