2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide

C29H35FN6O4 — CID 90941734

About 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide

2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (PubChem CID 90941734) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
• PubChem CID: 90941734
• Molecular Formula: C29H35FN6O4
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
• SMILES: CC1(C(=O)NCC2CCCO2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1
• InChI: InChI=1S/C29H35FN6O4/c1-29(27(37)32-16-21-6-5-15-38-21)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)36-13-3-2-4-14-36/h7-12,21,26H,2-6,13-18H2,1H3,(H,32,37)(H,34,35)
• InChIKey: BTQDETDUZHUTPI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide?

The IUPAC name of 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (CID 90941734) is 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide?

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide is CC1(C(=O)NCC2CCCO2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1.

What is the InChIKey of 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide?

The InChIKey is BTQDETDUZHUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-29(27(37)32-16-21-6-5-15-38-21)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)36-13-3-2-4-14-36/h7-12,21,26H,2-6,13-18H2,1H3,(H,32,37)(H,34,35).

What are the key properties of 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide?

2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 90941734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).