methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C36H40F2N4O4 — CID 10651636

IUPACmethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C36H40F2N4O4/c1-23-10-13-27(14-11-23)36(28-9-6-5-8-24(28)2)16-20-41(21-17-36)19-7-18-39-34(44)42-32(26-12-15-29(37)30(38)22-26)31(33(43)46-4)25(3)40-35(42)45/h5-6,8-15,22,32H,7,16-21H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyARVUOFMRSSPQPL-UHFFFAOYSA-N
MW630.74 g/mol
LogP6.28
Rot. Bonds8

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

methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10651636) has the molecular formula C36H40F2N4O4 and a molecular weight of 630.74 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10651636
Molecular FormulaC36H40F2N4O4
Molecular Weight630.74 g/mol
Exact Mass630.30
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C36H40F2N4O4/c1-23-10-13-27(14-11-23)36(28-9-6-5-8-24(28)2)16-20-41(21-17-36)19-7-18-39-34(44)42-32(26-12-15-29(37)30(38)22-26)31(33(43)46-4)25(3)40-35(42)45/h5-6,8-15,22,32H,7,16-21H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyARVUOFMRSSPQPL-UHFFFAOYSA-N
XLogP6.28
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10651636) is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ARVUOFMRSSPQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N4O4/c1-23-10-13-27(14-11-23)36(28-9-6-5-8-24(28)2)16-20-41(21-17-36)19-7-18-39-34(44)42-32(26-12-15-29(37)30(38)22-26)31(33(43)46-4)25(3)40-35(42)45/h5-6,8-15,22,32H,7,16-21H2,1-4H3,(H,39,44)(H,40,45).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 630.74 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10651636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).