methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate

C29H33F3N4O4 — CID 10721564

About methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate

methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate (PubChem CID 10721564) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate
• PubChem CID: 10721564
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate
• SMILES: COC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H33F3N4O4/c1-18-25(26(21-7-10-23(31)24(32)17-21)36(29(39)40-3)28(38)34(18)2)27(37)33-13-4-14-35-15-11-20(12-16-35)19-5-8-22(30)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,33,37)/t26-/m1/s1
• InChIKey: GPVSQYKLAUEUBR-AREMUKBSSA-N
• XLogP: 4.94
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate?

The IUPAC name of methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate (CID 10721564) is methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate.

What is the SMILES notation for methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate?

The canonical SMILES for methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate is COC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate?

The InChIKey is GPVSQYKLAUEUBR-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-18-25(26(21-7-10-23(31)24(32)17-21)36(29(39)40-3)28(38)34(18)2)27(37)33-13-4-14-35-15-11-20(12-16-35)19-5-8-22(30)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,33,37)/t26-/m1/s1.

What are the key properties of methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate?

methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate has a molecular weight of 558.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate is sourced from PubChem (CID 10721564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).