[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C21H24F3N3O5 — CID 127021309

IUPAC[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-13-17(14(2)25-21-13)18(23)22-10-15-6-5-8-19(15,11-22)12-24-16-7-3-4-9-20-16;3-2(4,5)1(6)7/h3-4,7,9,15H,5-6,8,10-12H2,1-2H3;(H,6,7)/t15-,19+;/m1./s1
InChIKeyWWIXXKJPQKCWIL-WSCVZUBPSA-N
MW455.43 g/mol
LogP3.64
Rot. Bonds4

About [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021309) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021309
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-13-17(14(2)25-21-13)18(23)22-10-15-6-5-8-19(15,11-22)12-24-16-7-3-4-9-20-16;3-2(4,5)1(6)7/h3-4,7,9,15H,5-6,8,10-12H2,1-2H3;(H,6,7)/t15-,19+;/m1./s1
InChIKeyWWIXXKJPQKCWIL-WSCVZUBPSA-N
XLogP3.64
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;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-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021309) is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1noc(C)c1C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WWIXXKJPQKCWIL-WSCVZUBPSA-N. The full InChI is InChI=1S/C19H23N3O3.C2HF3O2/c1-13-17(14(2)25-21-13)18(23)22-10-15-6-5-8-19(15,11-22)12-24-16-7-3-4-9-20-16;3-2(4,5)1(6)7/h3-4,7,9,15H,5-6,8,10-12H2,1-2H3;(H,6,7)/t15-,19+;/m1./s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).