[6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

C41H40F2N4O5 — CID 175163871

About [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

[6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175163871) has the molecular formula C41H40F2N4O5 and a molecular weight of 706.79 g/mol. Its IUPAC name is [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 175163871
• Molecular Formula: C41H40F2N4O5
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.30
• IUPAC Name: [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• SMILES: Cc1c(-c2nc3cc(CN4CC(C)(C)C4)ccc3o2)cccc1-c1cccc(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C41H40F2N4O5/c1-23-27(8-5-10-29(23)37-45-32-16-25(13-14-34(32)50-37)19-47-21-41(3,4)22-47)28-9-6-11-30(24(28)2)38-46-33-17-26(20-49-39(48)31-12-7-15-44-31)35(52-40(42)43)18-36(33)51-38/h5-6,8-11,13-14,16-18,31,40,44H,7,12,15,19-22H2,1-4H3/t31-/m0/s1
• InChIKey: LNWARNZPXWXVJL-HKBQPEDESA-N
• XLogP: 8.83
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175163871) is [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is Cc1c(-c2nc3cc(CN4CC(C)(C)C4)ccc3o2)cccc1-c1cccc(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)c1C.

What is the InChIKey of [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

The InChIKey is LNWARNZPXWXVJL-HKBQPEDESA-N. The full InChI is InChI=1S/C41H40F2N4O5/c1-23-27(8-5-10-29(23)37-45-32-16-25(13-14-34(32)50-37)19-47-21-41(3,4)22-47)28-9-6-11-30(24(28)2)38-46-33-17-26(20-49-39(48)31-12-7-15-44-31)35(52-40(42)43)18-36(33)51-38/h5-6,8-11,13-14,16-18,31,40,44H,7,12,15,19-22H2,1-4H3/t31-/m0/s1.

What are the key properties of [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

[6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 706.79 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(difluoromethoxy)-2-[3-[3-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175163871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).