1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium

C109H139F3N11O17Pd- — CID 158378267

IUPAC1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium
SMILESC.COC(=O)C1(c2ccccc2)CCN(C2CCN(Cc3ccccc3)CC2)CC1.COC(=O)C1(c2ccccc2)CCN(C2CCNCC2)CC1.COC(=O)C1(c2ccccc2)CCN(C2CCNCC2)CC1.COC(=O)C1(c2ccccc2)CCNCC1.COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N1.O=C1CCN(Cc2ccccc2)CC1.[CH3-].[Pd]
InChIInChI=1S/C25H32N2O2.C21H16F3N3O8.2C18H26N2O2.C13H17NO2.C12H15NO.CH4.CH3.Pd/c1-29-24(28)25(22-10-6-3-7-11-22)14-18-27(19-15-25)23-12-16-26(17-13-23)20-21-8-4-2-5-9-21;1-33-9-15-16(19(28)34-2)18(10-7-13(22)17(24)14(23)8-10)26(20(29)25-15)21(30)35-12-5-3-11(4-6-12)27(31)32;2*1-22-17(21)18(15-5-3-2-4-6-15)9-13-20(14-10-18)16-7-11-19-12-8-16;1-16-12(15)13(7-9-14-10-8-13)11-5-3-2-4-6-11;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;;;/h2-11,23H,12-20H2,1H3;3-8,18H,9H2,1-2H3,(H,25,29);2*2-6,16,19H,7-14H2,1H3;2-6,14H,7-10H2,1H3;1-5H,6-10H2;1H4;1H3;/q;;;;;;;-1;
InChIKeyPCFZRUKRLYMUAP-UHFFFAOYSA-N
MW2038.78 g/mol
LogP15.52
Rot. Bonds21

About 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium

1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium (PubChem CID 158378267) has the molecular formula C109H139F3N11O17Pd- and a molecular weight of 2038.78 g/mol. Its IUPAC name is 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium.

Molecular Properties

Compound Name1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium
PubChem CID158378267
Molecular FormulaC109H139F3N11O17Pd-
Molecular Weight2038.78 g/mol
Exact Mass2036.93
IUPAC Name1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium
SMILESC.COC(=O)C1(c2ccccc2)CCN(C2CCN(Cc3ccccc3)CC2)CC1.COC(=O)C1(c2ccccc2)CCN(C2CCNCC2)CC1.COC(=O)C1(c2ccccc2)CCN(C2CCNCC2)CC1.COC(=O)C1(c2ccccc2)CCNCC1.COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N1.O=C1CCN(Cc2ccccc2)CC1.[CH3-].[Pd]
InChIInChI=1S/C25H32N2O2.C21H16F3N3O8.2C18H26N2O2.C13H17NO2.C12H15NO.CH4.CH3.Pd/c1-29-24(28)25(22-10-6-3-7-11-22)14-18-27(19-15-25)23-12-16-26(17-13-23)20-21-8-4-2-5-9-21;1-33-9-15-16(19(28)34-2)18(10-7-13(22)17(24)14(23)8-10)26(20(29)25-15)21(30)35-12-5-3-11(4-6-12)27(31)32;2*1-22-17(21)18(15-5-3-2-4-6-15)9-13-20(14-10-18)16-7-11-19-12-8-16;1-16-12(15)13(7-9-14-10-8-13)11-5-3-2-4-6-11;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;;;/h2-11,23H,12-20H2,1H3;3-8,18H,9H2,1-2H3,(H,25,29);2*2-6,16,19H,7-14H2,1H3;2-6,14H,7-10H2,1H3;1-5H,6-10H2;1H4;1H3;/q;;;;;;;-1;
InChIKeyPCFZRUKRLYMUAP-UHFFFAOYSA-N
XLogP15.52
TPSA311.87 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002038.78
LogP ≤ 515.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium with MolForge

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Related Compounds

methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 161260437
magnesium;1-benzyl-4-methyl-4-phenylpiperidine;1-benzyl-4-methylpiperidin-4-ol;1-benzylpiperidin-4-one;1-bromobutane;carbanide;ethane;methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate;4-methyl-4-phenylpiperidine;3-(4-methyl-4-phenylpiperidin-1-yl)propan-1-amine;trichloroalumane;bromide
CID 159338471
methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 87957638
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70241653
methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10531022
methyl 3-[3-[4-(4-methoxyphenyl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 12988925
methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70119586
4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one
CID 20612446
methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 54475445
methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 54402793
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium?
The IUPAC name of 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium (CID 158378267) is 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium.
What is the SMILES notation for 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium?
The canonical SMILES for 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium is C.COC(=O)C1(c2ccccc2)CCN(C2CCN(Cc3ccccc3)CC2)CC1.COC(=O)C1(c2ccccc2)CCN(C2CCNCC2)CC1.COC(=O)C1(c2ccccc2)CCN(C2CCNCC2)CC1.COC(=O)C1(c2ccccc2)CCNCC1.COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N1.O=C1CCN(Cc2ccccc2)CC1.[CH3-].[Pd].
What is the InChIKey of 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium?
The InChIKey is PCFZRUKRLYMUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.C21H16F3N3O8.2C18H26N2O2.C13H17NO2.C12H15NO.CH4.CH3.Pd/c1-29-24(28)25(22-10-6-3-7-11-22)14-18-27(19-15-25)23-12-16-26(17-13-23)20-21-8-4-2-5-9-21;1-33-9-15-16(19(28)34-2)18(10-7-13(22)17(24)14(23)8-10)26(20(29)25-15)21(30)35-12-5-3-11(4-6-12)27(31)32;2*1-22-17(21)18(15-5-3-2-4-6-15)9-13-20(14-10-18)16-7-11-19-12-8-16;1-16-12(15)13(7-9-14-10-8-13)11-5-3-2-4-6-11;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;;;/h2-11,23H,12-20H2,1H3;3-8,18H,9H2,1-2H3,(H,25,29);2*2-6,16,19H,7-14H2,1H3;2-6,14H,7-10H2,1H3;1-5H,6-10H2;1H4;1H3;/q;;;;;;;-1;.
What are the key properties of 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium?
1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium has a molecular weight of 2038.78 g/mol, XLogP of 15.52, 21 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidin-4-one;carbanide;methane;methyl 1-(1-benzylpiperidin-4-yl)-4-phenylpiperidine-4-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate;methyl 4-phenylpiperidine-4-carboxylate;bis(methyl 4-phenyl-1-piperidin-4-ylpiperidine-4-carboxylate);palladium is sourced from PubChem (CID 158378267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).