(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H39F5N2O4 — CID 146314553

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

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314553) has the molecular formula C32H39F5N2O4 and a molecular weight of 610.66 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 146314553
• Molecular Formula: C32H39F5N2O4
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.28
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(C2CCCN2CC(F)(F)C(F)(F)F)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C32H39F5N2O4/c1-42-24-9-10-26(28-6-3-13-39(28)20-31(33,34)32(35,36)37)29(17-24)38-14-11-21(12-15-38)19-43-25-5-2-4-23(16-25)27(18-30(40)41)22-7-8-22/h2,4-5,9-10,16-17,21-22,27-28H,3,6-8,11-15,18-20H2,1H3,(H,40,41)/t27-,28?/m0/s1
• InChIKey: AWNAQIYDALRXJG-MBMZGMDYSA-N
• XLogP: 7.29
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	7.29
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 (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314553) is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C2CCCN2CC(F)(F)C(F)(F)F)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.

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

The InChIKey is AWNAQIYDALRXJG-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H39F5N2O4/c1-42-24-9-10-26(28-6-3-13-39(28)20-31(33,34)32(35,36)37)29(17-24)38-14-11-21(12-15-38)19-43-25-5-2-4-23(16-25)27(18-30(40)41)22-7-8-22/h2,4-5,9-10,16-17,21-22,27-28H,3,6-8,11-15,18-20H2,1H3,(H,40,41)/t27-,28?/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 610.66 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolidin-2-yl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).