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

C27H31FN6O3 — CID 54086198

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

2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide (PubChem CID 54086198) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-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-prop-2-enyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54086198
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide
• SMILES: C=CCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1
• InChI: InChI=1S/C27H31FN6O3/c1-3-12-29-25(35)27(2)16-36-24(37-17-27)23-32-21(18-7-9-19(28)10-8-18)22(33-23)20-11-13-30-26(31-20)34-14-5-4-6-15-34/h3,7-11,13,24H,1,4-6,12,14-17H2,2H3,(H,29,35)(H,32,33)
• InChIKey: MQQGWDZVSHIQEU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-prop-2-enyl-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-prop-2-enyl-1,3-dioxane-5-carboxamide (CID 54086198) is 2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,3-dioxane-5-carboxamide is C=CCNC(=O)C1(C)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-prop-2-enyl-1,3-dioxane-5-carboxamide?

The InChIKey is MQQGWDZVSHIQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-3-12-29-25(35)27(2)16-36-24(37-17-27)23-32-21(18-7-9-19(28)10-8-18)22(33-23)20-11-13-30-26(31-20)34-14-5-4-6-15-34/h3,7-11,13,24H,1,4-6,12,14-17H2,2H3,(H,29,35)(H,32,33).

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

2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-prop-2-enyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54086198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).