[(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H26F4N2O5 — CID 127022260

IUPAC[(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(Cc1cccc(F)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O3.C2HF3O2/c20-16-3-1-2-15(12-16)13-21-6-4-17-19(14-21,5-9-25-17)18(23)22-7-10-24-11-8-22;3-2(4,5)1(6)7/h1-3,12,17H,4-11,13-14H2;(H,6,7)/t17-,19-;/m1./s1
InChIKeyBVNQJUQENZODET-POCMBTLOSA-N
MW462.44 g/mol
LogP2.30
Rot. Bonds3

About [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022260) has the molecular formula C21H26F4N2O5 and a molecular weight of 462.44 g/mol. Its IUPAC name is [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022260
Molecular FormulaC21H26F4N2O5
Molecular Weight462.44 g/mol
Exact Mass462.18
IUPAC Name[(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(Cc1cccc(F)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O3.C2HF3O2/c20-16-3-1-2-15(12-16)13-21-6-4-17-19(14-21,5-9-25-17)18(23)22-7-10-24-11-8-22;3-2(4,5)1(6)7/h1-3,12,17H,4-11,13-14H2;(H,6,7)/t17-,19-;/m1./s1
InChIKeyBVNQJUQENZODET-POCMBTLOSA-N
XLogP2.30
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022260) is [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(Cc1cccc(F)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BVNQJUQENZODET-POCMBTLOSA-N. The full InChI is InChI=1S/C19H25FN2O3.C2HF3O2/c20-16-3-1-2-15(12-16)13-21-6-4-17-19(14-21,5-9-25-17)18(23)22-7-10-24-11-8-22;3-2(4,5)1(6)7/h1-3,12,17H,4-11,13-14H2;(H,6,7)/t17-,19-;/m1./s1.
What are the key properties of [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).