3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid

C28H37FN4O5 — CID 146427089

About 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid

3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 146427089) has the molecular formula C28H37FN4O5 and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 146427089
• Molecular Formula: C28H37FN4O5
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.27
• IUPAC Name: 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)CNCCC(=O)O)CC4)cc3F)CC2)n1
• InChI: InChI=1S/C28H37FN4O5/c1-18(2)27-31-28(38-32-27)33-13-10-19(11-14-33)17-37-25-8-7-22(15-23(25)29)20-3-5-21(6-4-20)24(34)16-30-12-9-26(35)36/h3,7-8,15,18-19,21,30H,4-6,9-14,16-17H2,1-2H3,(H,35,36)
• InChIKey: MRIUSCYUJMMCLP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid (CID 146427089) is 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)CNCCC(=O)O)CC4)cc3F)CC2)n1.

What is the InChIKey of 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid?

The InChIKey is MRIUSCYUJMMCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O5/c1-18(2)27-31-28(38-32-27)33-13-10-19(11-14-33)17-37-25-8-7-22(15-23(25)29)20-3-5-21(6-4-20)24(34)16-30-12-9-26(35)36/h3,7-8,15,18-19,21,30H,4-6,9-14,16-17H2,1-2H3,(H,35,36).

What are the key properties of 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid?

3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 528.63 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 146427089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).