N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

C35H37BrF5N3O6 — CID 146196178

About N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 146196178) has the molecular formula C35H37BrF5N3O6 and a molecular weight of 770.59 g/mol. Its IUPAC name is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146196178
• Molecular Formula: C35H37BrF5N3O6
• Molecular Weight: 770.59 g/mol
• Exact Mass: 769.18
• IUPAC Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
• SMILES: NC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Br)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H36BrF2N3O4.C2HF3O2/c34-23-10-8-22(9-11-23)33(35,36)30(32(42)39-25-12-13-26(39)18-24(37)17-25)38-31(41)29(40)21-6-5-20-16-28(14-7-19(20)15-21)43-27-3-1-2-4-27;3-2(4,5)1(6)7/h5-11,14-16,24-27,29-30,40H,1-4,12-13,17-18,37H2,(H,38,41);(H,6,7)
• InChIKey: JQNRWFNELGXLSD-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.59
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (CID 146196178) is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is NC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Br)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is JQNRWFNELGXLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrF2N3O4.C2HF3O2/c34-23-10-8-22(9-11-23)33(35,36)30(32(42)39-25-12-13-26(39)18-24(37)17-25)38-31(41)29(40)21-6-5-20-16-28(14-7-19(20)15-21)43-27-3-1-2-4-27;3-2(4,5)1(6)7/h5-11,14-16,24-27,29-30,40H,1-4,12-13,17-18,37H2,(H,38,41);(H,6,7).

What are the key properties of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 770.59 g/mol, XLogP of 6.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146196178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).