3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H41F5N2O4 — CID 146314262

About 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314262) has the molecular formula C32H41F5N2O4 and a molecular weight of 612.68 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 146314262
• Molecular Formula: C32H41F5N2O4
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.30
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(CN(CC(F)(F)C(F)(F)F)C(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C32H41F5N2O4/c1-21(2)39(20-31(33,34)32(35,36)37)18-25-9-10-26(42-3)16-29(25)38-13-11-22(12-14-38)19-43-27-6-4-5-24(15-27)28(17-30(40)41)23-7-8-23/h4-6,9-10,15-16,21-23,28H,7-8,11-14,17-20H2,1-3H3,(H,40,41)
• InChIKey: FKHFOSIDBLMULF-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314262) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(CN(CC(F)(F)C(F)(F)F)C(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is FKHFOSIDBLMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F5N2O4/c1-21(2)39(20-31(33,34)32(35,36)37)18-25-9-10-26(42-3)16-29(25)38-13-11-22(12-14-38)19-43-27-6-4-5-24(15-27)28(17-30(40)41)23-7-8-23/h4-6,9-10,15-16,21-23,28H,7-8,11-14,17-20H2,1-3H3,(H,40,41).

What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 612.68 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).