(2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155827888

IUPAC(2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3ccc(C)cc3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-12-4-6-13(7-5-12)9-19-10-14-8-15(17(21)18-2)20(16(14)11-19)24(3,22)23;3-2(4,5)1(6)7/h4-7,14-16H,8-11H2,1-3H3,(H,18,21);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyJSGHHWLIEQAGBI-IFKKJYDISA-N
MW465.49 g/mol
LogP1.21
Rot. Bonds4

About (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827888) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827888
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name(2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3ccc(C)cc3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-12-4-6-13(7-5-12)9-19-10-14-8-15(17(21)18-2)20(16(14)11-19)24(3,22)23;3-2(4,5)1(6)7/h4-7,14-16H,8-11H2,1-3H3,(H,18,21);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyJSGHHWLIEQAGBI-IFKKJYDISA-N
XLogP1.21
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155827888) is (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccc(C)cc3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JSGHHWLIEQAGBI-IFKKJYDISA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-12-4-6-13(7-5-12)9-19-10-14-8-15(17(21)18-2)20(16(14)11-19)24(3,22)23;3-2(4,5)1(6)7/h4-7,14-16H,8-11H2,1-3H3,(H,18,21);(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).