1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C28H41FN4O3 — CID 129310130

About 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 129310130) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• PubChem CID: 129310130
• Molecular Formula: C28H41FN4O3
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.32
• IUPAC Name: 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• SMILES: CC(C)C1N=C(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CCC(F)C4)cc3)CC2)ON1C
• InChI: InChI=1S/C28H41FN4O3/c1-19(2)27-30-28(36-31(27)3)32-12-8-21(9-13-32)25-17-22(25)11-15-35-24-6-4-20(5-7-24)16-26(34)33-14-10-23(29)18-33/h4-7,19,21-23,25,27H,8-18H2,1-3H3
• InChIKey: DMUFUZMMKYWZAG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 57.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 129310130) is 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is CC(C)C1N=C(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CCC(F)C4)cc3)CC2)ON1C.

What is the InChIKey of 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The InChIKey is DMUFUZMMKYWZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-19(2)27-30-28(36-31(27)3)32-12-8-21(9-13-32)25-17-22(25)11-15-35-24-6-4-20(5-7-24)16-26(34)33-14-10-23(29)18-33/h4-7,19,21-23,25,27H,8-18H2,1-3H3.

What are the key properties of 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 500.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 129310130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).