2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C28H39FN4O4 — CID 66562854

About 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 66562854) has the molecular formula C28H39FN4O4 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
• PubChem CID: 66562854
• Molecular Formula: C28H39FN4O4
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.30
• IUPAC Name: 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
• SMILES: CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC(C)(O)C4)c(F)c3)CC2)n1
• InChI: InChI=1S/C28H39FN4O4/c1-18(2)26-30-27(37-31-26)32-10-6-19(7-11-32)23-14-20(23)8-13-36-22-5-4-21(24(29)16-22)15-25(34)33-12-9-28(3,35)17-33/h4-5,16,18-20,23,35H,6-15,17H2,1-3H3/t20-,23-,28?/m1/s1
• InChIKey: BDSMZIJDHMMHLG-JLGCCPRNSA-N
• XLogP: 4.18
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?

The IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 66562854) is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

What is the SMILES notation for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?

The canonical SMILES for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC(C)(O)C4)c(F)c3)CC2)n1.

What is the InChIKey of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?

The InChIKey is BDSMZIJDHMMHLG-JLGCCPRNSA-N. The full InChI is InChI=1S/C28H39FN4O4/c1-18(2)26-30-27(37-31-26)32-10-6-19(7-11-32)23-14-20(23)8-13-36-22-5-4-21(24(29)16-22)15-25(34)33-12-9-28(3,35)17-33/h4-5,16,18-20,23,35H,6-15,17H2,1-3H3/t20-,23-,28?/m1/s1.

What are the key properties of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?

2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 514.64 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 66562854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).