N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C33H30F2N6O3 — CID 54263446

About N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54263446) has the molecular formula C33H30F2N6O3 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54263446
• Molecular Formula: C33H30F2N6O3
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.23
• IUPAC Name: N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CC1(C(=O)NCc2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1
• InChI: InChI=1S/C33H30F2N6O3/c1-33(31(42)37-17-21-5-3-2-4-6-21)19-43-30(44-20-33)29-40-27(23-9-13-25(35)14-10-23)28(41-29)26-15-16-36-32(39-26)38-18-22-7-11-24(34)12-8-22/h2-16,30H,17-20H2,1H3,(H,37,42)(H,40,41)(H,36,38,39)
• InChIKey: RFCJUWMHSMPQKN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54263446) is N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NCc2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1.

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

The InChIKey is RFCJUWMHSMPQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O3/c1-33(31(42)37-17-21-5-3-2-4-6-21)19-43-30(44-20-33)29-40-27(23-9-13-25(35)14-10-23)28(41-29)26-15-16-36-32(39-26)38-18-22-7-11-24(34)12-8-22/h2-16,30H,17-20H2,1H3,(H,37,42)(H,40,41)(H,36,38,39).

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

N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54263446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).