[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C21H23F3N2O4S — CID 155824577

IUPAC[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c22-18(17-7-4-10-24-17)21-11-15-5-3-8-19(15,13-21)14-23-12-16-6-1-2-9-20-16;3-2(4,5)1(6)7/h1-2,4,6-7,9-10,15H,3,5,8,11-14H2;(H,6,7)/t15-,19+;/m1./s1
InChIKeyGJOWREWYXMECLO-WSCVZUBPSA-N
MW456.49 g/mol
LogP4.24
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824577) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155824577
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c22-18(17-7-4-10-24-17)21-11-15-5-3-8-19(15,13-21)14-23-12-16-6-1-2-9-20-16;3-2(4,5)1(6)7/h1-2,4,6-7,9-10,15H,3,5,8,11-14H2;(H,6,7)/t15-,19+;/m1./s1
InChIKeyGJOWREWYXMECLO-WSCVZUBPSA-N
XLogP4.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155824577) is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GJOWREWYXMECLO-WSCVZUBPSA-N. The full InChI is InChI=1S/C19H22N2O2S.C2HF3O2/c22-18(17-7-4-10-24-17)21-11-15-5-3-8-19(15,13-21)14-23-12-16-6-1-2-9-20-16;3-2(4,5)1(6)7/h1-2,4,6-7,9-10,15H,3,5,8,11-14H2;(H,6,7)/t15-,19+;/m1./s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).