1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone

C27H37FN4O4 — CID 71474292

About 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone

1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone (PubChem CID 71474292) has the molecular formula C27H37FN4O4 and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone
• PubChem CID: 71474292
• Molecular Formula: C27H37FN4O4
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.28
• IUPAC Name: 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone
• SMILES: COC1CN(CC(=O)c2ccc(COC[C@@H]3C[C@@H]3C3CCN(c4nc(C(C)C)no4)CC3)c(F)c2)C1
• InChI: InChI=1S/C27H37FN4O4/c1-17(2)26-29-27(36-30-26)32-8-6-18(7-9-32)23-10-21(23)16-35-15-20-5-4-19(11-24(20)28)25(33)14-31-12-22(13-31)34-3/h4-5,11,17-18,21-23H,6-10,12-16H2,1-3H3/t21-,23+/m0/s1
• InChIKey: NOHVBLXLRGYCGQ-JTHBVZDNSA-N
• XLogP: 3.91
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone (CID 71474292) is 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone.

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

The canonical SMILES for 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone is COC1CN(CC(=O)c2ccc(COC[C@@H]3C[C@@H]3C3CCN(c4nc(C(C)C)no4)CC3)c(F)c2)C1.

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

The InChIKey is NOHVBLXLRGYCGQ-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H37FN4O4/c1-17(2)26-29-27(36-30-26)32-8-6-18(7-9-32)23-10-21(23)16-35-15-20-5-4-19(11-24(20)28)25(33)14-31-12-22(13-31)34-3/h4-5,11,17-18,21-23H,6-10,12-16H2,1-3H3/t21-,23+/m0/s1.

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

1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone has a molecular weight of 500.62 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[[(1R,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-2-(3-methoxyazetidin-1-yl)ethanone is sourced from PubChem (CID 71474292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).