(2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C17H22F3N3O4S — CID 155834545

IUPAC(2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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(C(=O)Cc3ccsc3)C[C@@H]2N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c1-16-15(20)12-6-11-7-18(8-13(11)17(12)2)14(19)5-10-3-4-21-9-10;3-2(4,5)1(6)7/h3-4,9,11-13H,5-8H2,1-2H3,(H,16,20);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyXVIVJPWUIWBSLA-GMSSCWEGSA-N
MW421.44 g/mol
LogP1.20
Rot. Bonds3

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

(2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834545) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is (2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155834545
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name(2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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(C(=O)Cc3ccsc3)C[C@@H]2N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c1-16-15(20)12-6-11-7-18(8-13(11)17(12)2)14(19)5-10-3-4-21-9-10;3-2(4,5)1(6)7/h3-4,9,11-13H,5-8H2,1-2H3,(H,16,20);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyXVIVJPWUIWBSLA-GMSSCWEGSA-N
XLogP1.20
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155834545) is (2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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,1-dimethyl-5-(2-thiophen-3-ylacetyl)-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(C(=O)Cc3ccsc3)C[C@@H]2N1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XVIVJPWUIWBSLA-GMSSCWEGSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c1-16-15(20)12-6-11-7-18(8-13(11)17(12)2)14(19)5-10-3-4-21-9-10;3-2(4,5)1(6)7/h3-4,9,11-13H,5-8H2,1-2H3,(H,16,20);(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of (2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N,1-dimethyl-5-(2-thiophen-3-ylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).