3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid

C30H39F3N2O2S — CID 21180697

About 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (PubChem CID 21180697) has the molecular formula C30H39F3N2O2S and a molecular weight of 548.72 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
• PubChem CID: 21180697
• Molecular Formula: C30H39F3N2O2S
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.27
• IUPAC Name: 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)C(CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)C(c2ccsc2)C1
• InChI: InChI=1S/C30H39F3N2O2S/c31-26-6-4-25(5-7-26)30(32,33)12-8-21-9-13-34(14-10-21)17-24-18-35(19-27(24)23-11-15-38-20-23)28(29(36)37)16-22-2-1-3-22/h4-7,11,15,20-22,24,27-28H,1-3,8-10,12-14,16-19H2,(H,36,37)
• InChIKey: JPUKYDULCZJNGB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (CID 21180697) is 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is O=C(O)C(CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)C(c2ccsc2)C1.

What is the InChIKey of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?

The InChIKey is JPUKYDULCZJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2O2S/c31-26-6-4-25(5-7-26)30(32,33)12-8-21-9-13-34(14-10-21)17-24-18-35(19-27(24)23-11-15-38-20-23)28(29(36)37)16-22-2-1-3-22/h4-7,11,15,20-22,24,27-28H,1-3,8-10,12-14,16-19H2,(H,36,37).

What are the key properties of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid has a molecular weight of 548.72 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 21180697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).