methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C29H32F4N4O5 — CID 54439926

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

methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 54439926) has the molecular formula C29H32F4N4O5 and a molecular weight of 592.59 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 54439926
• Molecular Formula: C29H32F4N4O5
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.23
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(N(C=O)CCCN2CCC(c3ccc(F)c(F)c3)CC2)C(=O)N1
• InChI: InChI=1S/C29H32F4N4O5/c1-41-16-25-26(28(39)42-2)27(20-5-7-22(31)24(33)15-20)37(29(40)34-25)36(17-38)11-3-10-35-12-8-18(9-13-35)19-4-6-21(30)23(32)14-19/h4-7,14-15,17-18,27H,3,8-13,16H2,1-2H3,(H,34,40)
• InChIKey: WNJROOGGAKHTGK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 54439926) is methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(N(C=O)CCCN2CCC(c3ccc(F)c(F)c3)CC2)C(=O)N1.

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

The InChIKey is WNJROOGGAKHTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O5/c1-41-16-25-26(28(39)42-2)27(20-5-7-22(31)24(33)15-20)37(29(40)34-25)36(17-38)11-3-10-35-12-8-18(9-13-35)19-4-6-21(30)23(32)14-19/h4-7,14-15,17-18,27H,3,8-13,16H2,1-2H3,(H,34,40).

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

methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 592.59 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 54439926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).