2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid

C22H28F4N2O5 — CID 127022792

IUPAC2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c21-18-3-1-15(2-4-18)10-22-11-17-14-26-13-16(19(17)12-22)9-20(24)23-5-7-25-8-6-23;3-2(4,5)1(6)7/h1-4,16-17,19H,5-14H2;(H,6,7)/t16-,17-,19+;/m1./s1
InChIKeyRZDZZOMTLJBBDT-HWBZHHESSA-N
MW476.47 g/mol
LogP2.40
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022792) has the molecular formula C22H28F4N2O5 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127022792
Molecular FormulaC22H28F4N2O5
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Name2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c21-18-3-1-15(2-4-18)10-22-11-17-14-26-13-16(19(17)12-22)9-20(24)23-5-7-25-8-6-23;3-2(4,5)1(6)7/h1-4,16-17,19H,5-14H2;(H,6,7)/t16-,17-,19+;/m1./s1
InChIKeyRZDZZOMTLJBBDT-HWBZHHESSA-N
XLogP2.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;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 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (CID 127022792) is 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RZDZZOMTLJBBDT-HWBZHHESSA-N. The full InChI is InChI=1S/C20H27FN2O3.C2HF3O2/c21-18-3-1-15(2-4-18)10-22-11-17-14-26-13-16(19(17)12-22)9-20(24)23-5-7-25-8-6-23;3-2(4,5)1(6)7/h1-4,16-17,19H,5-14H2;(H,6,7)/t16-,17-,19+;/m1./s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).