(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride

C28H28ClF2NO3 — CID 139786560

About (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride

(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride (PubChem CID 139786560) has the molecular formula C28H28ClF2NO3 and a molecular weight of 499.99 g/mol. Its IUPAC name is (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
• PubChem CID: 139786560
• Molecular Formula: C28H28ClF2NO3
• Molecular Weight: 499.99 g/mol
• Exact Mass: 499.17
• IUPAC Name: (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(F)cc(F)c1)[C@H]2C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27F2NO3.ClH/c29-21-13-18(14-22(30)15-21)17-34-27-23-11-12-31(16-24(23)28(32)33)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,13-15,23-27H,11-12,16-17H2,(H,32,33);1H/t23-,24-,26-,27+;/m1./s1
• InChIKey: GKTRCNUPCJCFQB-MYCYBRGSSA-N
• XLogP: 5.51
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?

The IUPAC name of (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride (CID 139786560) is (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(F)cc(F)c1)[C@H]2C(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?

The InChIKey is GKTRCNUPCJCFQB-MYCYBRGSSA-N. The full InChI is InChI=1S/C28H27F2NO3.ClH/c29-21-13-18(14-22(30)15-21)17-34-27-23-11-12-31(16-24(23)28(32)33)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,13-15,23-27H,11-12,16-17H2,(H,32,33);1H/t23-,24-,26-,27+;/m1./s1.

What are the key properties of (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?

(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride has a molecular weight of 499.99 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 139786560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).