[(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H26F4N2O5 — CID 127022427

IUPAC[(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccc(F)c2)O1)N1CCCCO1
InChIInChI=1S/C19H25FN2O3.C2HF3O2/c20-15-5-3-4-14(12-15)13-21-10-8-17-16(21)6-7-18(25-17)19(23)22-9-1-2-11-24-22;3-2(4,5)1(6)7/h3-5,12,16-18H,1-2,6-11,13H2;(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeySNTDADMEJPSAIY-GDMHMRSESA-N
MW462.44 g/mol
LogP3.13
Rot. Bonds3

About [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022427) has the molecular formula C21H26F4N2O5 and a molecular weight of 462.44 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022427
Molecular FormulaC21H26F4N2O5
Molecular Weight462.44 g/mol
Exact Mass462.18
IUPAC Name[(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccc(F)c2)O1)N1CCCCO1
InChIInChI=1S/C19H25FN2O3.C2HF3O2/c20-15-5-3-4-14(12-15)13-21-10-8-17-16(21)6-7-18(25-17)19(23)22-9-1-2-11-24-22;3-2(4,5)1(6)7/h3-5,12,16-18H,1-2,6-11,13H2;(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeySNTDADMEJPSAIY-GDMHMRSESA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-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,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022427) is [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccc(F)c2)O1)N1CCCCO1.
What is the InChIKey of [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SNTDADMEJPSAIY-GDMHMRSESA-N. The full InChI is InChI=1S/C19H25FN2O3.C2HF3O2/c20-15-5-3-4-14(12-15)13-21-10-8-17-16(21)6-7-18(25-17)19(23)22-9-1-2-11-24-22;3-2(4,5)1(6)7/h3-5,12,16-18H,1-2,6-11,13H2;(H,6,7)/t16-,17-,18+;/m1./s1.
What are the key properties of [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).