ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide

C72H81N11O8 — CID 158880386

IUPACethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cc1ccc(NC(=O)N2CCC(Cc3ncc(C(=O)CO)cn3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3.C26H28N4O3.C19H23N3O2/c1-3-34-25(32)21-18-28-24(29-19-21)17-27(22-7-5-4-6-8-22)13-15-31(16-14-27)26(33)30-23-11-9-20(2)10-12-23;1-19-7-9-22(10-8-19)29-25(33)30-13-11-26(12-14-30,21-5-3-2-4-6-21)15-24-27-16-20(17-28-24)23(32)18-31;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h4-12,18-19H,3,13-17H2,1-2H3,(H,30,33);2-10,16-17,31H,11-15,18H2,1H3,(H,29,33);3-7,13-14,20H,2,8-12H2,1H3
InChIKeyJCYNSMCCDNBFSE-UHFFFAOYSA-N
MW1228.51 g/mol
LogP11.06
Rot. Bonds17

About ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide

ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide (PubChem CID 158880386) has the molecular formula C72H81N11O8 and a molecular weight of 1228.51 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide
PubChem CID158880386
Molecular FormulaC72H81N11O8
Molecular Weight1228.51 g/mol
Exact Mass1227.63
IUPAC Nameethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cc1ccc(NC(=O)N2CCC(Cc3ncc(C(=O)CO)cn3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3.C26H28N4O3.C19H23N3O2/c1-3-34-25(32)21-18-28-24(29-19-21)17-27(22-7-5-4-6-8-22)13-15-31(16-14-27)26(33)30-23-11-9-20(2)10-12-23;1-19-7-9-22(10-8-19)29-25(33)30-13-11-26(12-14-30,21-5-3-2-4-6-21)15-24-27-16-20(17-28-24)23(32)18-31;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h4-12,18-19H,3,13-17H2,1-2H3,(H,30,33);2-10,16-17,31H,11-15,18H2,1H3,(H,29,33);3-7,13-14,20H,2,8-12H2,1H3
InChIKeyJCYNSMCCDNBFSE-UHFFFAOYSA-N
XLogP11.06
TPSA243.95 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.51
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide?
The IUPAC name of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide (CID 158880386) is ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide.
What is the SMILES notation for ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide?
The canonical SMILES for ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cc1ccc(NC(=O)N2CCC(Cc3ncc(C(=O)CO)cn3)(c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide?
The InChIKey is JCYNSMCCDNBFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.C26H28N4O3.C19H23N3O2/c1-3-34-25(32)21-18-28-24(29-19-21)17-27(22-7-5-4-6-8-22)13-15-31(16-14-27)26(33)30-23-11-9-20(2)10-12-23;1-19-7-9-22(10-8-19)29-25(33)30-13-11-26(12-14-30,21-5-3-2-4-6-21)15-24-27-16-20(17-28-24)23(32)18-31;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h4-12,18-19H,3,13-17H2,1-2H3,(H,30,33);2-10,16-17,31H,11-15,18H2,1H3,(H,29,33);3-7,13-14,20H,2,8-12H2,1H3.
What are the key properties of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide?
ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide has a molecular weight of 1228.51 g/mol, XLogP of 11.06, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 158880386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).