2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155829259

IUPAC2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C[C@@H]1COC[C@H]2CN(Cc3cccs3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-17(2)16(19)6-12-10-20-11-13-7-18(9-15(12)13)8-14-4-3-5-21-14;3-2(4,5)1(6)7/h3-5,12-13,15H,6-11H2,1-2H3;(H,6,7)/t12-,13-,15+;/m1./s1
InChIKeyXSGGGUMHIWRLRW-MSXVLYCHSA-N
MW422.47 g/mol
LogP2.55
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155829259) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155829259
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C[C@@H]1COC[C@H]2CN(Cc3cccs3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-17(2)16(19)6-12-10-20-11-13-7-18(9-15(12)13)8-14-4-3-5-21-14;3-2(4,5)1(6)7/h3-5,12-13,15H,6-11H2,1-2H3;(H,6,7)/t12-,13-,15+;/m1./s1
InChIKeyXSGGGUMHIWRLRW-MSXVLYCHSA-N
XLogP2.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155829259) is 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)C[C@@H]1COC[C@H]2CN(Cc3cccs3)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XSGGGUMHIWRLRW-MSXVLYCHSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-17(2)16(19)6-12-10-20-11-13-7-18(9-15(12)13)8-14-4-3-5-21-14;3-2(4,5)1(6)7/h3-5,12-13,15H,6-11H2,1-2H3;(H,6,7)/t12-,13-,15+;/m1./s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).