[(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H24F4N2O4 — CID 127023099

IUPAC[(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@@H]2CCN(c3cccc(F)c3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C18H23FN2O2.C2HF3O2/c19-14-4-3-5-15(11-14)21-9-6-13-10-16(23-17(13)12-21)18(22)20-7-1-2-8-20;3-2(4,5)1(6)7/h3-5,11,13,16-17H,1-2,6-10,12H2;(H,6,7)/t13-,16+,17+;/m0./s1
InChIKeyJSVJPGXBQNRHLT-BMDXIMQFSA-N
MW432.41 g/mol
LogP3.07
Rot. Bonds2

About [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023099) has the molecular formula C20H24F4N2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023099
Molecular FormulaC20H24F4N2O4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Name[(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@@H]2CCN(c3cccc(F)c3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C18H23FN2O2.C2HF3O2/c19-14-4-3-5-15(11-14)21-9-6-13-10-16(23-17(13)12-21)18(22)20-7-1-2-8-20;3-2(4,5)1(6)7/h3-5,11,13,16-17H,1-2,6-10,12H2;(H,6,7)/t13-,16+,17+;/m0./s1
InChIKeyJSVJPGXBQNRHLT-BMDXIMQFSA-N
XLogP3.07
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 127023099) is [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1C[C@@H]2CCN(c3cccc(F)c3)C[C@H]2O1)N1CCCC1.
What is the InChIKey of [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JSVJPGXBQNRHLT-BMDXIMQFSA-N. The full InChI is InChI=1S/C18H23FN2O2.C2HF3O2/c19-14-4-3-5-15(11-14)21-9-6-13-10-16(23-17(13)12-21)18(22)20-7-1-2-8-20;3-2(4,5)1(6)7/h3-5,11,13,16-17H,1-2,6-10,12H2;(H,6,7)/t13-,16+,17+;/m0./s1.
What are the key properties of [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).