[[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

C40H37F8N3O6S — CID 146196502

About [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

[[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 146196502) has the molecular formula C40H37F8N3O6S and a molecular weight of 839.80 g/mol. Its IUPAC name is [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 146196502
• Molecular Formula: C40H37F8N3O6S
• Molecular Weight: 839.80 g/mol
• Exact Mass: 839.23
• IUPAC Name: [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: NC1CC2CCC(C1)N2C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C40H37F8N3O6S/c41-38(42,27-11-5-23(6-12-27)24-7-13-28(14-8-24)39(43,44)45)35(36(52)50-30-15-16-31(50)22-29(49)21-30)51(57-37(53)40(46,47)48)58(54,55)34-18-10-25-19-33(17-9-26(25)20-34)56-32-3-1-2-4-32/h5-14,17-20,29-32,35H,1-4,15-16,21-22,49H2/t29?,30?,31?,35-/m1/s1
• InChIKey: QZEXADJCNNVIBU-WPBZYOOBSA-N
• XLogP: 8.50
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.80
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 146196502) is [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is NC1CC2CCC(C1)N2C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is QZEXADJCNNVIBU-WPBZYOOBSA-N. The full InChI is InChI=1S/C40H37F8N3O6S/c41-38(42,27-11-5-23(6-12-27)24-7-13-28(14-8-24)39(43,44)45)35(36(52)50-30-15-16-31(50)22-29(49)21-30)51(57-37(53)40(46,47)48)58(54,55)34-18-10-25-19-33(17-9-26(25)20-34)56-32-3-1-2-4-32/h5-14,17-20,29-32,35H,1-4,15-16,21-22,49H2/t29?,30?,31?,35-/m1/s1.

What are the key properties of [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?

[[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 839.80 g/mol, XLogP of 8.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).