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

C17H23F3N2O4S — CID 155826478

IUPAC1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(c3ccccc3)CCN(S(C)(=O)=O)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-16-10-8-15(13-6-4-3-5-7-13)9-11-17(12-14(15)16)20(2,18)19;3-2(4,5)1(6)7/h3-7,14H,8-12H2,1-2H3;(H,6,7)
InChIKeyGAKFSDRFKFOTSV-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.93
Rot. Bonds2

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

1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155826478) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155826478
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(c3ccccc3)CCN(S(C)(=O)=O)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-16-10-8-15(13-6-4-3-5-7-13)9-11-17(12-14(15)16)20(2,18)19;3-2(4,5)1(6)7/h3-7,14H,8-12H2,1-2H3;(H,6,7)
InChIKeyGAKFSDRFKFOTSV-UHFFFAOYSA-N
XLogP1.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
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(3S)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
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N-[3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 44234428
Cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824137
1-[6-(2-Hydroxyethyl)-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826755
(3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826846
1-(1-Ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155827638
1-(3a-Phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155827841
2-(1-Methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155828006
6-Ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155829990

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 155826478) is 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is CN1CCC2(c3ccccc3)CCN(S(C)(=O)=O)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GAKFSDRFKFOTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-16-10-8-15(13-6-4-3-5-7-13)9-11-17(12-14(15)16)20(2,18)19;3-2(4,5)1(6)7/h3-7,14H,8-12H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).