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

C32H39F2N5O6 — CID 90916467

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

methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 90916467) has the molecular formula C32H39F2N5O6 and a molecular weight of 627.69 g/mol. Its IUPAC name is methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 90916467
• Molecular Formula: C32H39F2N5O6
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.29
• IUPAC Name: methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CCC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)N=C(COC)C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)CC2)c1
• InChI: InChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,28-29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)/t28?,29-/m0/s1
• InChIKey: KWEONPBTRKRFTB-XIJSCUBXSA-N
• XLogP: 4.65
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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 methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate (CID 90916467) is methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate is CCC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)N=C(COC)C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)CC2)c1.

What is the InChIKey of methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate?

The InChIKey is KWEONPBTRKRFTB-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,28-29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)/t28?,29-/m0/s1.

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

methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 627.69 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 90916467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).