[1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate

C32H33FN4O6 — CID 58127006

About [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate

[1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate (PubChem CID 58127006) has the molecular formula C32H33FN4O6 and a molecular weight of 588.64 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate
• PubChem CID: 58127006
• Molecular Formula: C32H33FN4O6
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.24
• IUPAC Name: [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate
• SMILES: C[C@@H]1C[C@@H](C)CN(C(=O)Cn2ccn3c(=O)c(OCc4ccccc4)c(C(=O)OC(C=O)Cc4ccc(F)cc4)nc23)C1
• InChI: InChI=1S/C32H33FN4O6/c1-21-14-22(2)17-36(16-21)27(39)18-35-12-13-37-30(40)29(42-20-24-6-4-3-5-7-24)28(34-32(35)37)31(41)43-26(19-38)15-23-8-10-25(33)11-9-23/h3-13,19,21-22,26H,14-18,20H2,1-2H3/t21-,22-,26?/m1/s1
• InChIKey: HEOLKHFRTXOKBH-CYTNGZNCSA-N
• XLogP: 3.69
• TPSA: 112.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate?

The IUPAC name of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate (CID 58127006) is [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate.

What is the SMILES notation for [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate?

The canonical SMILES for [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate is C[C@@H]1C[C@@H](C)CN(C(=O)Cn2ccn3c(=O)c(OCc4ccccc4)c(C(=O)OC(C=O)Cc4ccc(F)cc4)nc23)C1.

What is the InChIKey of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate?

The InChIKey is HEOLKHFRTXOKBH-CYTNGZNCSA-N. The full InChI is InChI=1S/C32H33FN4O6/c1-21-14-22(2)17-36(16-21)27(39)18-35-12-13-37-30(40)29(42-20-24-6-4-3-5-7-24)28(34-32(35)37)31(41)43-26(19-38)15-23-8-10-25(33)11-9-23/h3-13,19,21-22,26H,14-18,20H2,1-2H3/t21-,22-,26?/m1/s1.

What are the key properties of [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate?

[1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 588.64 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)-3-oxopropan-2-yl] 1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 58127006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).