1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C35H49F2N5O6 — CID 142108713

About 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142108713) has the molecular formula C35H49F2N5O6 and a molecular weight of 673.80 g/mol. Its IUPAC name is 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 142108713
• Molecular Formula: C35H49F2N5O6
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.37
• IUPAC Name: 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC.COCC1=C(C(=O)OC)CN(C(=O)NCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)C(=O)N1.Fc1ccccc1F
• InChI: InChI=1S/C27H39N5O6.C6H4F2.C2H6/c1-18(2)24(33)29-21-8-5-7-20(15-21)19-9-13-31(14-10-19)12-6-11-28-26(35)32-16-22(25(34)38-4)23(17-37-3)30-27(32)36;7-5-3-1-2-4-6(5)8;1-2/h5,7-8,15,18-19H,6,9-14,16-17H2,1-4H3,(H,28,35)(H,29,33)(H,30,36);1-4H;1-2H3
• InChIKey: HIXLJYYVWGTTKB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 142108713) is 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC.COCC1=C(C(=O)OC)CN(C(=O)NCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)C(=O)N1.Fc1ccccc1F.

What is the InChIKey of 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is HIXLJYYVWGTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6.C6H4F2.C2H6/c1-18(2)24(33)29-21-8-5-7-20(15-21)19-9-13-31(14-10-19)12-6-11-28-26(35)32-16-22(25(34)38-4)23(17-37-3)30-27(32)36;7-5-3-1-2-4-6(5)8;1-2/h5,7-8,15,18-19H,6,9-14,16-17H2,1-4H3,(H,28,35)(H,29,33)(H,30,36);1-4H;1-2H3.

What are the key properties of 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 673.80 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142108713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).