(3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H27F7N2O6 — CID 155831158

About (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831158) has the molecular formula C22H27F7N2O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831158
• Molecular Formula: C22H27F7N2O6
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.18
• IUPAC Name: (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25FN2O2.2C2HF3O2/c19-15-4-1-3-14(11-15)12-21-13-17(20-6-9-22-10-7-20)18-16(21)5-2-8-23-18;2*3-2(4,5)1(6)7/h1,3-4,11,16-18H,2,5-10,12-13H2;2*(H,6,7)/t16-,17-,18+;;/m0../s1
• InChIKey: OOMOZQLESNYPND-BGJJLSANSA-N
• XLogP: 3.16
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155831158) is (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OOMOZQLESNYPND-BGJJLSANSA-N. The full InChI is InChI=1S/C18H25FN2O2.2C2HF3O2/c19-15-4-1-3-14(11-15)12-21-13-17(20-6-9-22-10-7-20)18-16(21)5-2-8-23-18;2*3-2(4,5)1(6)7/h1,3-4,11,16-18H,2,5-10,12-13H2;2*(H,6,7)/t16-,17-,18+;;/m0../s1.

What are the key properties of (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).