[(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate

C33H33BrF5N3O5 — CID 135155380

About [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate

[(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 135155380) has the molecular formula C33H33BrF5N3O5 and a molecular weight of 726.54 g/mol. Its IUPAC name is [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 135155380
• Molecular Formula: C33H33BrF5N3O5
• Molecular Weight: 726.54 g/mol
• Exact Mass: 725.15
• IUPAC Name: [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)Oc1ccc2cc([C@H](OC(=O)C(F)(F)F)C(=O)N[C@@H](C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Br)cc3)ccc2c1
• InChI: InChI=1S/C33H33BrF5N3O5/c1-17(2)46-26-12-5-18-13-20(4-3-19(18)14-26)27(47-31(45)33(37,38)39)29(43)41-28(32(35,36)21-6-8-22(34)9-7-21)30(44)42-24-10-11-25(42)16-23(40)15-24/h3-9,12-14,17,23-25,27-28H,10-11,15-16,40H2,1-2H3,(H,41,43)/t23?,24?,25?,27-,28-/m0/s1
• InChIKey: WNGYHHSUJSESLE-MSYUBAPHSA-N
• XLogP: 6.29
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.54
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate (CID 135155380) is [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate is CC(C)Oc1ccc2cc([C@H](OC(=O)C(F)(F)F)C(=O)N[C@@H](C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Br)cc3)ccc2c1.

What is the InChIKey of [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate?

The InChIKey is WNGYHHSUJSESLE-MSYUBAPHSA-N. The full InChI is InChI=1S/C33H33BrF5N3O5/c1-17(2)46-26-12-5-18-13-20(4-3-19(18)14-26)27(47-31(45)33(37,38)39)29(43)41-28(32(35,36)21-6-8-22(34)9-7-21)30(44)42-24-10-11-25(42)16-23(40)15-24/h3-9,12-14,17,23-25,27-28H,10-11,15-16,40H2,1-2H3,(H,41,43)/t23?,24?,25?,27-,28-/m0/s1.

What are the key properties of [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate?

[(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 726.54 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]amino]-2-oxo-1-(6-propan-2-yloxynaphthalen-2-yl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135155380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).