1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide

C26H34FN5O2 — CID 118254927

About 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide

1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide (PubChem CID 118254927) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
• PubChem CID: 118254927
• Molecular Formula: C26H34FN5O2
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.27
• IUPAC Name: 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
• SMILES: COCc1ccc(-c2nc(N3CCC(C(=O)NC4(C)CN5CCC4CC5)CC3)ncc2F)cc1
• InChI: InChI=1S/C26H34FN5O2/c1-26(17-31-11-9-21(26)10-12-31)30-24(33)20-7-13-32(14-8-20)25-28-15-22(27)23(29-25)19-5-3-18(4-6-19)16-34-2/h3-6,15,20-21H,7-14,16-17H2,1-2H3,(H,30,33)
• InChIKey: LBVYHEGVUIHBQX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide (CID 118254927) is 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide is COCc1ccc(-c2nc(N3CCC(C(=O)NC4(C)CN5CCC4CC5)CC3)ncc2F)cc1.

What is the InChIKey of 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

The InChIKey is LBVYHEGVUIHBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-26(17-31-11-9-21(26)10-12-31)30-24(33)20-7-13-32(14-8-20)25-28-15-22(27)23(29-25)19-5-3-18(4-6-19)16-34-2/h3-6,15,20-21H,7-14,16-17H2,1-2H3,(H,30,33).

What are the key properties of 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide?

1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 118254927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).