4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide

C28H38FN5O3 — CID 118254898

About 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide

4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide (PubChem CID 118254898) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
• PubChem CID: 118254898
• Molecular Formula: C28H38FN5O3
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.30
• IUPAC Name: 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
• SMILES: COCCCOc1ccc(-c2ccnc(N3CCC(F)(C(=O)NC4(C)CN5CCC4CC5)CC3)n2)cc1
• InChI: InChI=1S/C28H38FN5O3/c1-27(20-33-14-9-22(27)10-15-33)32-25(35)28(29)11-16-34(17-12-28)26-30-13-8-24(31-26)21-4-6-23(7-5-21)37-19-3-18-36-2/h4-8,13,22H,3,9-12,14-20H2,1-2H3,(H,32,35)
• InChIKey: RNKHQXHECHSVKR-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
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 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

The IUPAC name of 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide (CID 118254898) is 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide is COCCCOc1ccc(-c2ccnc(N3CCC(F)(C(=O)NC4(C)CN5CCC4CC5)CC3)n2)cc1.

What is the InChIKey of 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

The InChIKey is RNKHQXHECHSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-27(20-33-14-9-22(27)10-15-33)32-25(35)28(29)11-16-34(17-12-28)26-30-13-8-24(31-26)21-4-6-23(7-5-21)37-19-3-18-36-2/h4-8,13,22H,3,9-12,14-20H2,1-2H3,(H,32,35).

What are the key properties of 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 118254898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).