N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

C30H41FN2O3 — CID 129457212

About N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129457212) has the molecular formula C30H41FN2O3 and a molecular weight of 496.67 g/mol. Its IUPAC name is N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
• PubChem CID: 129457212
• Molecular Formula: C30H41FN2O3
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.31
• IUPAC Name: N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
• SMILES: COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3[C@H](C)CCC[C@@H]3C)CCOCC2)c1
• InChI: InChI=1S/C30H41FN2O3/c1-22-7-4-8-23(2)33(22)16-6-15-32-29(34)30(13-17-36-18-14-30)21-24-9-5-10-25(19-24)27-20-26(31)11-12-28(27)35-3/h5,9-12,19-20,22-23H,4,6-8,13-18,21H2,1-3H3,(H,32,34)/t22-,23+
• InChIKey: OOINTZBSMCZSQG-ZRZAMGCNSA-N
• XLogP: 5.61
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

The IUPAC name of N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (CID 129457212) is N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

What is the SMILES notation for N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

The canonical SMILES for N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3[C@H](C)CCC[C@@H]3C)CCOCC2)c1.

What is the InChIKey of N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

The InChIKey is OOINTZBSMCZSQG-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H41FN2O3/c1-22-7-4-8-23(2)33(22)16-6-15-32-29(34)30(13-17-36-18-14-30)21-24-9-5-10-25(19-24)27-20-26(31)11-12-28(27)35-3/h5,9-12,19-20,22-23H,4,6-8,13-18,21H2,1-3H3,(H,32,34)/t22-,23+.

What are the key properties of N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 496.67 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129457212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).