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

C34H34F4N4O4 — CID 10508330

IUPACmethyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C34H34F4N4O4/c1-21-29(31(43)46-2)30(22-4-13-27(37)28(38)20-22)42(33(45)40-21)32(44)39-16-3-17-41-18-14-34(15-19-41,23-5-9-25(35)10-6-23)24-7-11-26(36)12-8-24/h4-13,20,30H,3,14-19H2,1-2H3,(H,39,44)(H,40,45)
InChIKeyABJKTLXATIQLEH-UHFFFAOYSA-N
MW638.66 g/mol
LogP5.94
Rot. Bonds8

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

methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10508330) has the molecular formula C34H34F4N4O4 and a molecular weight of 638.66 g/mol. Its IUPAC name is methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10508330
Molecular FormulaC34H34F4N4O4
Molecular Weight638.66 g/mol
Exact Mass638.25
IUPAC Namemethyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C34H34F4N4O4/c1-21-29(31(43)46-2)30(22-4-13-27(37)28(38)20-22)42(33(45)40-21)32(44)39-16-3-17-41-18-14-34(15-19-41,23-5-9-25(35)10-6-23)24-7-11-26(36)12-8-24/h4-13,20,30H,3,14-19H2,1-2H3,(H,39,44)(H,40,45)
InChIKeyABJKTLXATIQLEH-UHFFFAOYSA-N
XLogP5.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10508330) is methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ABJKTLXATIQLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N4O4/c1-21-29(31(43)46-2)30(22-4-13-27(37)28(38)20-22)42(33(45)40-21)32(44)39-16-3-17-41-18-14-34(15-19-41,23-5-9-25(35)10-6-23)24-7-11-26(36)12-8-24/h4-13,20,30H,3,14-19H2,1-2H3,(H,39,44)(H,40,45).
What are the key properties of methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 638.66 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4,4-bis(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10508330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).