methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C33H36F2N4O6 — CID 70119586

IUPACmethyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccco3)CC2)C(=O)N1
InChIInChI=1S/C33H36F2N4O6/c1-43-21-26-28(30(40)44-2)29(22-11-12-24(34)25(35)20-22)39(32(42)37-26)31(41)36-15-7-16-38-17-13-33(14-18-38,27-10-6-19-45-27)23-8-4-3-5-9-23/h3-6,8-12,19-20,29H,7,13-18,21H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyYWSZLYLKZOHPEC-UHFFFAOYSA-N
MW622.67 g/mol
LogP4.88
Rot. Bonds10

About methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 70119586) has the molecular formula C33H36F2N4O6 and a molecular weight of 622.67 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID70119586
Molecular FormulaC33H36F2N4O6
Molecular Weight622.67 g/mol
Exact Mass622.26
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccco3)CC2)C(=O)N1
InChIInChI=1S/C33H36F2N4O6/c1-43-21-26-28(30(40)44-2)29(22-11-12-24(34)25(35)20-22)39(32(42)37-26)31(41)36-15-7-16-38-17-13-33(14-18-38,27-10-6-19-45-27)23-8-4-3-5-9-23/h3-6,8-12,19-20,29H,7,13-18,21H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyYWSZLYLKZOHPEC-UHFFFAOYSA-N
XLogP4.88
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 70119586) is methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccco3)CC2)C(=O)N1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is YWSZLYLKZOHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O6/c1-43-21-26-28(30(40)44-2)29(22-11-12-24(34)25(35)20-22)39(32(42)37-26)31(41)36-15-7-16-38-17-13-33(14-18-38,27-10-6-19-45-27)23-8-4-3-5-9-23/h3-6,8-12,19-20,29H,7,13-18,21H2,1-2H3,(H,36,41)(H,37,42).
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 622.67 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 70119586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).