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

C21H26F4N2O5 — CID 127022103

IUPAC[(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1)N1CCCCO1
InChIInChI=1S/C19H25FN2O3.C2HF3O2/c20-16-5-3-14(4-6-16)12-21-13-15(11-18-17(21)7-10-24-18)19(23)22-8-1-2-9-25-22;3-2(4,5)1(6)7/h3-6,15,17-18H,1-2,7-13H2;(H,6,7)/t15-,17+,18+;/m0./s1
InChIKeyAVWBTGHYDZXQJS-FLCXFYETSA-N
MW462.44 g/mol
LogP2.99
Rot. Bonds3

About [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 127022103) has the molecular formula C21H26F4N2O5 and a molecular weight of 462.44 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 CID127022103
Molecular FormulaC21H26F4N2O5
Molecular Weight462.44 g/mol
Exact Mass462.18
IUPAC Name[(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1)N1CCCCO1
InChIInChI=1S/C19H25FN2O3.C2HF3O2/c20-16-5-3-14(4-6-16)12-21-13-15(11-18-17(21)7-10-24-18)19(23)22-8-1-2-9-25-22;3-2(4,5)1(6)7/h3-6,15,17-18H,1-2,7-13H2;(H,6,7)/t15-,17+,18+;/m0./s1
InChIKeyAVWBTGHYDZXQJS-FLCXFYETSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 127022103) is [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1)N1CCCCO1.
What is the InChIKey of [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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 AVWBTGHYDZXQJS-FLCXFYETSA-N. The full InChI is InChI=1S/C19H25FN2O3.C2HF3O2/c20-16-5-3-14(4-6-16)12-21-13-15(11-18-17(21)7-10-24-18)19(23)22-8-1-2-9-25-22;3-2(4,5)1(6)7/h3-6,15,17-18H,1-2,7-13H2;(H,6,7)/t15-,17+,18+;/m0./s1.
What are the key properties of [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 462.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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 127022103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).