Skip to content

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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[(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
SMILESCc1ccc(CN2C[C@H]3CCC[C@@]3(COCC(=O)N(C)C)C2)s1.O=C(O)C(F)(F)F
InChIInChI=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
InChIKeyVPJSYLHLYMJKGT-CFILVAQYSA-N
MW450.52 g/mol
LogP3.40
Rot. Bonds6

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 Name2-[[(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 CID155838065
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name2-[[(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
SMILESCc1ccc(CN2C[C@H]3CCC[C@@]3(COCC(=O)N(C)C)C2)s1.O=C(O)C(F)(F)F
InChIInChI=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
InChIKeyVPJSYLHLYMJKGT-CFILVAQYSA-N
XLogP3.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.