8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C32H40F2N4O3 — CID 67370876

About 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67370876) has the molecular formula C32H40F2N4O3 and a molecular weight of 566.69 g/mol. Its IUPAC name is 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 67370876
• Molecular Formula: C32H40F2N4O3
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.31
• IUPAC Name: 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1ccc(CN2CCC3(CCN(CC4CN(C(=O)N5CCC(F)(F)C5)CC4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C32H40F2N4O3/c1-41-27-9-7-24(8-10-27)19-36-17-13-31(29(36)39)11-15-35(16-12-31)20-26-21-38(22-28(26)25-5-3-2-4-6-25)30(40)37-18-14-32(33,34)23-37/h2-10,26,28H,11-23H2,1H3
• InChIKey: MVNJQUWRBBMXMJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 56.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67370876) is 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(CN2CCC3(CCN(CC4CN(C(=O)N5CCC(F)(F)C5)CC4c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is MVNJQUWRBBMXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N4O3/c1-41-27-9-7-24(8-10-27)19-36-17-13-31(29(36)39)11-15-35(16-12-31)20-26-21-38(22-28(26)25-5-3-2-4-6-25)30(40)37-18-14-32(33,34)23-37/h2-10,26,28H,11-23H2,1H3.

What are the key properties of 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 566.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67370876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).