(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one

C19H25FN4O4 — CID 95216690

About (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one (PubChem CID 95216690) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
• PubChem CID: 95216690
• Molecular Formula: C19H25FN4O4
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.19
• IUPAC Name: (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
• SMILES: COc1ccc(F)c(CN2CCC[C@](O)(CNCCc3noc(C)n3)C2=O)c1
• InChI: InChI=1S/C19H25FN4O4/c1-13-22-17(23-28-13)6-8-21-12-19(26)7-3-9-24(18(19)25)11-14-10-15(27-2)4-5-16(14)20/h4-5,10,21,26H,3,6-9,11-12H2,1-2H3/t19-/m0/s1
• InChIKey: AETGCKHWPMOYBM-IBGZPJMESA-N
• XLogP: 1.21
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one?

The IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one (CID 95216690) is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one.

What is the SMILES notation for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one?

The canonical SMILES for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one is COc1ccc(F)c(CN2CCC[C@](O)(CNCCc3noc(C)n3)C2=O)c1.

What is the InChIKey of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one?

The InChIKey is AETGCKHWPMOYBM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-13-22-17(23-28-13)6-8-21-12-19(26)7-3-9-24(18(19)25)11-14-10-15(27-2)4-5-16(14)20/h4-5,10,21,26H,3,6-9,11-12H2,1-2H3/t19-/m0/s1.

What are the key properties of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one?

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one has a molecular weight of 392.43 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one is sourced from PubChem (CID 95216690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).