N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide

C39H38ClF2N3O4 — CID 135175550

About N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide (PubChem CID 135175550) has the molecular formula C39H38ClF2N3O4 and a molecular weight of 686.20 g/mol. Its IUPAC name is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide
• PubChem CID: 135175550
• Molecular Formula: C39H38ClF2N3O4
• Molecular Weight: 686.20 g/mol
• Exact Mass: 685.25
• IUPAC Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide
• SMILES: NC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C39H38ClF2N3O4/c40-29-14-9-24(10-15-29)23-7-12-28(13-8-23)39(41,42)36(38(48)45-31-16-17-32(45)22-30(43)21-31)44-37(47)35(46)27-6-5-26-20-34(18-11-25(26)19-27)49-33-3-1-2-4-33/h5-15,18-20,30-33,36H,1-4,16-17,21-22,43H2,(H,44,47)/t30?,31?,32?,36-/m0/s1
• InChIKey: NNUPNCNWXURXLK-VLAFQKOZSA-N
• XLogP: 7.42
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.20
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

The IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide (CID 135175550) is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide.

What is the SMILES notation for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

The canonical SMILES for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide is NC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

The InChIKey is NNUPNCNWXURXLK-VLAFQKOZSA-N. The full InChI is InChI=1S/C39H38ClF2N3O4/c40-29-14-9-24(10-15-29)23-7-12-28(13-8-23)39(41,42)36(38(48)45-31-16-17-32(45)22-30(43)21-31)44-37(47)35(46)27-6-5-26-20-34(18-11-25(26)19-27)49-33-3-1-2-4-33/h5-15,18-20,30-33,36H,1-4,16-17,21-22,43H2,(H,44,47)/t30?,31?,32?,36-/m0/s1.

What are the key properties of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide has a molecular weight of 686.20 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide is sourced from PubChem (CID 135175550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).