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

C30H32F3N5O5 — CID 10675068

IUPACmethyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3cccc(F)c3)CC2)C(=O)N1
InChIInChI=1S/C30H32F3N5O5/c1-42-17-24-25(27(39)43-2)26(19-7-8-22(32)23(33)15-19)38(29(41)36-24)28(40)35-11-4-12-37-13-9-30(18-34,10-14-37)20-5-3-6-21(31)16-20/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyFSLHHCTXUZIEFO-UHFFFAOYSA-N
MW599.61 g/mol
LogP3.90
Rot. Bonds9

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

methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10675068) has the molecular formula C30H32F3N5O5 and a molecular weight of 599.61 g/mol. Its IUPAC name is methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10675068
Molecular FormulaC30H32F3N5O5
Molecular Weight599.61 g/mol
Exact Mass599.24
IUPAC Namemethyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3cccc(F)c3)CC2)C(=O)N1
InChIInChI=1S/C30H32F3N5O5/c1-42-17-24-25(27(39)43-2)26(19-7-8-22(32)23(33)15-19)38(29(41)36-24)28(40)35-11-4-12-37-13-9-30(18-34,10-14-37)20-5-3-6-21(31)16-20/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyFSLHHCTXUZIEFO-UHFFFAOYSA-N
XLogP3.90
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Snap-7941
CID 11520239
Snap-6201
CID 10099811
1-(3-{[4-(3,4-Difluoro-phenyl)-2,5-dioxo-1,2,5,7-tetrahydro-4H-furo[3,4-d]pyrimidine-3-carbonyl]-amino}-propyl)-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 9959689
3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
CID 10415156
(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10506222
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-o-tolyl-4-p-tolyl-piperidin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10651636
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-phenyl-piperidin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10720893
methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10721476
Methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10745870
(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10840194
4-(3,4-Difluoro-phenyl)-6-methoxymethyl-3-[3-(4-methyl-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 11757736
(3H)Snap-7941
CID 10121975

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10675068) is methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3cccc(F)c3)CC2)C(=O)N1.
What is the InChIKey of methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is FSLHHCTXUZIEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O5/c1-42-17-24-25(27(39)43-2)26(19-7-8-22(32)23(33)15-19)38(29(41)36-24)28(40)35-11-4-12-37-13-9-30(18-34,10-14-37)20-5-3-6-21(31)16-20/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,35,40)(H,36,41).
What are the key properties of methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 599.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-cyano-4-(3-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10675068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).