2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H42FN3O2 — CID 20672507

About 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 20672507) has the molecular formula C33H42FN3O2 and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• PubChem CID: 20672507
• Molecular Formula: C33H42FN3O2
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.33
• IUPAC Name: 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• SMILES: N#Cc1cccc(CCCC2CCN(CC3CN(C(CC4CCC4)C(=O)O)CC3c3cccc(F)c3)CC2)c1
• InChI: InChI=1S/C33H42FN3O2/c34-30-12-4-11-28(19-30)31-23-37(32(33(38)39)18-26-8-2-9-26)22-29(31)21-36-15-13-24(14-16-36)5-1-6-25-7-3-10-27(17-25)20-35/h3-4,7,10-12,17,19,24,26,29,31-32H,1-2,5-6,8-9,13-16,18,21-23H2,(H,38,39)
• InChIKey: OEEAYHXXZOHIBX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The IUPAC name of 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 20672507) is 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

What is the SMILES notation for 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The canonical SMILES for 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is N#Cc1cccc(CCCC2CCN(CC3CN(C(CC4CCC4)C(=O)O)CC3c3cccc(F)c3)CC2)c1.

What is the InChIKey of 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The InChIKey is OEEAYHXXZOHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O2/c34-30-12-4-11-28(19-30)31-23-37(32(33(38)39)18-26-8-2-9-26)22-29(31)21-36-15-13-24(14-16-36)5-1-6-25-7-3-10-27(17-25)20-35/h3-4,7,10-12,17,19,24,26,29,31-32H,1-2,5-6,8-9,13-16,18,21-23H2,(H,38,39).

What are the key properties of 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 531.72 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 20672507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).