[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C22H29F3N2O5 — CID 127022818

IUPAC[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1)N1CCCCO1
InChIInChI=1S/C20H28N2O3.C2HF3O2/c23-20(22-10-4-5-12-25-22)17-14-19-18(9-13-24-19)21(15-17)11-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeySDCQSDTVEBSNHY-JQPLGUQCSA-N
MW458.48 g/mol
LogP2.90
Rot. Bonds4

About [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022818) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022818
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1)N1CCCCO1
InChIInChI=1S/C20H28N2O3.C2HF3O2/c23-20(22-10-4-5-12-25-22)17-14-19-18(9-13-24-19)21(15-17)11-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeySDCQSDTVEBSNHY-JQPLGUQCSA-N
XLogP2.90
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022818) is [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1)N1CCCCO1.
What is the InChIKey of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SDCQSDTVEBSNHY-JQPLGUQCSA-N. The full InChI is InChI=1S/C20H28N2O3.C2HF3O2/c23-20(22-10-4-5-12-25-22)17-14-19-18(9-13-24-19)21(15-17)11-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18+,19+;/m0./s1.
What are the key properties of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).