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

C16H22F3N3O5S2 — CID 155840405

IUPAC(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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(Cc3cccs3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S2.C2HF3O2/c1-15-14(18)12-6-10-7-16(8-11-4-3-5-21-11)9-13(10)17(12)22(2,19)20;3-2(4,5)1(6)7/h3-5,10,12-13H,6-9H2,1-2H3,(H,15,18);(H,6,7)/t10-,12-,13+;/m1./s1
InChIKeyVVOOKNVNRBBFNU-OLNVGVAHSA-N
MW457.50 g/mol
LogP0.96
Rot. Bonds4

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

(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840405) has the molecular formula C16H22F3N3O5S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155840405
Molecular FormulaC16H22F3N3O5S2
Molecular Weight457.50 g/mol
Exact Mass457.10
IUPAC Name(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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(Cc3cccs3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S2.C2HF3O2/c1-15-14(18)12-6-10-7-16(8-11-4-3-5-21-11)9-13(10)17(12)22(2,19)20;3-2(4,5)1(6)7/h3-5,10,12-13H,6-9H2,1-2H3,(H,15,18);(H,6,7)/t10-,12-,13+;/m1./s1
InChIKeyVVOOKNVNRBBFNU-OLNVGVAHSA-N
XLogP0.96
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155840405) is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-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(Cc3cccs3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VVOOKNVNRBBFNU-OLNVGVAHSA-N. The full InChI is InChI=1S/C14H21N3O3S2.C2HF3O2/c1-15-14(18)12-6-10-7-16(8-11-4-3-5-21-11)9-13(10)17(12)22(2,19)20;3-2(4,5)1(6)7/h3-5,10,12-13H,6-9H2,1-2H3,(H,15,18);(H,6,7)/t10-,12-,13+;/m1./s1.
What are the key properties of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.50 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).