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

C30H30FN5O5 — CID 54172649

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

2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (PubChem CID 54172649) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-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-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
• PubChem CID: 54172649
• Molecular Formula: C30H30FN5O5
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.22
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-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(Oc4ccccc4)n3)[nH]2)OC1
• InChI: InChI=1S/C30H30FN5O5/c1-30(28(37)33-16-22-8-5-15-38-22)17-39-27(40-18-30)26-35-24(19-9-11-20(31)12-10-19)25(36-26)23-13-14-32-29(34-23)41-21-6-3-2-4-7-21/h2-4,6-7,9-14,22,27H,5,8,15-18H2,1H3,(H,33,37)(H,35,36)
• InChIKey: OWCFBCPFFALSCO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.81
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-phenoxypyrimidin-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-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (CID 54172649) is 2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-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-phenoxypyrimidin-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-phenoxypyrimidin-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(Oc4ccccc4)n3)[nH]2)OC1.

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

The InChIKey is OWCFBCPFFALSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O5/c1-30(28(37)33-16-22-8-5-15-38-22)17-39-27(40-18-30)26-35-24(19-9-11-20(31)12-10-19)25(36-26)23-13-14-32-29(34-23)41-21-6-3-2-4-7-21/h2-4,6-7,9-14,22,27H,5,8,15-18H2,1H3,(H,33,37)(H,35,36).

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

2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 4.81, 8 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-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54172649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).