2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 155838065

About 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155838065) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155838065
• Molecular Formula: C20H29F3N2O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2C[C@H]3CCC[C@@]3(COCC(=O)N(C)C)C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N2O2S.C2HF3O2/c1-14-6-7-16(23-14)10-20-9-15-5-4-8-18(15,12-20)13-22-11-17(21)19(2)3;3-2(4,5)1(6)7/h6-7,15H,4-5,8-13H2,1-3H3;(H,6,7)/t15-,18+;/m1./s1
• InChIKey: VPJSYLHLYMJKGT-CFILVAQYSA-N
• XLogP: 3.40
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155838065) is 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@H]3CCC[C@@]3(COCC(=O)N(C)C)C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is VPJSYLHLYMJKGT-CFILVAQYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-14-6-7-16(23-14)10-20-9-15-5-4-8-18(15,12-20)13-22-11-17(21)19(2)3;3-2(4,5)1(6)7/h6-7,15H,4-5,8-13H2,1-3H3;(H,6,7)/t15-,18+;/m1./s1.

What are the key properties of 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).