[4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate

C34H36F5N3O6S — CID 146196174

About [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate

[4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 146196174) has the molecular formula C34H36F5N3O6S and a molecular weight of 709.73 g/mol. Its IUPAC name is [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 146196174
• Molecular Formula: C34H36F5N3O6S
• Molecular Weight: 709.73 g/mol
• Exact Mass: 709.22
• IUPAC Name: [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate
• SMILES: CN([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(OC(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
• InChI: InChI=1S/C34H36F5N3O6S/c1-41(49(45,46)29-15-7-20-16-28(12-6-21(20)17-29)47-26-4-2-3-5-26)30(31(43)42-24-10-11-25(42)19-23(40)18-24)33(35,36)22-8-13-27(14-9-22)48-32(44)34(37,38)39/h6-9,12-17,23-26,30H,2-5,10-11,18-19,40H2,1H3/t23?,24?,25?,30-/m1/s1
• InChIKey: LMUYUQHQVLUHDE-HSXVFRIHSA-N
• XLogP: 5.89
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate (CID 146196174) is [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate is CN([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(OC(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.

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

The InChIKey is LMUYUQHQVLUHDE-HSXVFRIHSA-N. The full InChI is InChI=1S/C34H36F5N3O6S/c1-41(49(45,46)29-15-7-20-16-28(12-6-21(20)17-29)47-26-4-2-3-5-26)30(31(43)42-24-10-11-25(42)19-23(40)18-24)33(35,36)22-8-13-27(14-9-22)48-32(44)34(37,38)39/h6-9,12-17,23-26,30H,2-5,10-11,18-19,40H2,1H3/t23?,24?,25?,30-/m1/s1.

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

[4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 709.73 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).