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

C28H41FN4O3 — CID 71656056

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

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 71656056) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 71656056
• Molecular Formula: C28H41FN4O3
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.32
• IUPAC Name: N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1
• InChI: InChI=1S/C28H41FN4O3/c1-19-15-20(2)17-33(16-19)12-6-11-30-27(34)22-9-13-32(14-10-22)18-24-21(3)36-28(31-24)26-23(29)7-5-8-25(26)35-4/h5,7-8,19-20,22H,6,9-18H2,1-4H3,(H,30,34)/t19-,20+
• InChIKey: IVTJNMYJHKLMOE-BGYRXZFFSA-N
• XLogP: 4.49
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 71656056) is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is COc1cccc(F)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1.

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

The InChIKey is IVTJNMYJHKLMOE-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-19-15-20(2)17-33(16-19)12-6-11-30-27(34)22-9-13-32(14-10-22)18-24-21(3)36-28(31-24)26-23(29)7-5-8-25(26)35-4/h5,7-8,19-20,22H,6,9-18H2,1-4H3,(H,30,34)/t19-,20+.

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

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(2-fluoro-6-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 71656056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).