methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C112H115F3N20O6 — CID 158885344

IUPACmethyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC(=O)C(CN1CCC(c2cc(-c3ccc(C)cc3)nn2-c2ncccn2)CC1)c1ccccc1.Cc1ccc(-c2cc(C3CCN(C(=O)Cc4ccccc4C(F)(F)F)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(C(=O)O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1
InChIInChI=1S/C29H31N5O2.C28H26F3N5O.C28H29N5O2.C27H29N5O/c1-21-9-11-23(12-10-21)26-19-27(34(32-26)29-30-15-6-16-31-29)24-13-17-33(18-14-24)20-25(28(35)36-2)22-7-4-3-5-8-22;1-19-7-9-20(10-8-19)24-18-25(36(34-24)27-32-13-4-14-33-27)21-11-15-35(16-12-21)26(37)17-22-5-2-3-6-23(22)28(29,30)31;1-20-8-10-22(11-9-20)25-18-26(33(31-25)28-29-14-5-15-30-28)23-12-16-32(17-13-23)19-24(27(34)35)21-6-3-2-4-7-21;1-20-8-10-21(11-9-20)24-18-25(32(30-24)27-28-14-5-15-29-27)22-12-16-31(17-13-22)19-26(33)23-6-3-2-4-7-23/h3-12,15-16,19,24-25H,13-14,17-18,20H2,1-2H3;2-10,13-14,18,21H,11-12,15-17H2,1H3;2-11,14-15,18,23-24H,12-13,16-17,19H2,1H3,(H,34,35);2-11,14-15,18,22,26,33H,12-13,16-17,19H2,1H3
InChIKeyJDODGFUKLXHLHC-UHFFFAOYSA-N
MW1894.28 g/mol
LogP19.62
Rot. Bonds25

About methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 158885344) has the molecular formula C112H115F3N20O6 and a molecular weight of 1894.28 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID158885344
Molecular FormulaC112H115F3N20O6
Molecular Weight1894.28 g/mol
Exact Mass1892.93
IUPAC Namemethyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC(=O)C(CN1CCC(c2cc(-c3ccc(C)cc3)nn2-c2ncccn2)CC1)c1ccccc1.Cc1ccc(-c2cc(C3CCN(C(=O)Cc4ccccc4C(F)(F)F)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(C(=O)O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1
InChIInChI=1S/C29H31N5O2.C28H26F3N5O.C28H29N5O2.C27H29N5O/c1-21-9-11-23(12-10-21)26-19-27(34(32-26)29-30-15-6-16-31-29)24-13-17-33(18-14-24)20-25(28(35)36-2)22-7-4-3-5-8-22;1-19-7-9-20(10-8-19)24-18-25(36(34-24)27-32-13-4-14-33-27)21-11-15-35(16-12-21)26(37)17-22-5-2-3-6-23(22)28(29,30)31;1-20-8-10-22(11-9-20)25-18-26(33(31-25)28-29-14-5-15-30-28)23-12-16-32(17-13-23)19-24(27(34)35)21-6-3-2-4-7-21;1-20-8-10-21(11-9-20)24-18-25(32(30-24)27-28-14-5-15-29-27)22-12-16-31(17-13-22)19-26(33)23-6-3-2-4-7-23/h3-12,15-16,19,24-25H,13-14,17-18,20H2,1-2H3;2-10,13-14,18,21H,11-12,15-17H2,1H3;2-11,14-15,18,23-24H,12-13,16-17,19H2,1H3,(H,34,35);2-11,14-15,18,22,26,33H,12-13,16-17,19H2,1H3
InChIKeyJDODGFUKLXHLHC-UHFFFAOYSA-N
XLogP19.62
TPSA288.26 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms141
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001894.28
LogP ≤ 519.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 158885344) is methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is COC(=O)C(CN1CCC(c2cc(-c3ccc(C)cc3)nn2-c2ncccn2)CC1)c1ccccc1.Cc1ccc(-c2cc(C3CCN(C(=O)Cc4ccccc4C(F)(F)F)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(C(=O)O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JDODGFUKLXHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C28H26F3N5O.C28H29N5O2.C27H29N5O/c1-21-9-11-23(12-10-21)26-19-27(34(32-26)29-30-15-6-16-31-29)24-13-17-33(18-14-24)20-25(28(35)36-2)22-7-4-3-5-8-22;1-19-7-9-20(10-8-19)24-18-25(36(34-24)27-32-13-4-14-33-27)21-11-15-35(16-12-21)26(37)17-22-5-2-3-6-23(22)28(29,30)31;1-20-8-10-22(11-9-20)25-18-26(33(31-25)28-29-14-5-15-30-28)23-12-16-32(17-13-23)19-24(27(34)35)21-6-3-2-4-7-21;1-20-8-10-21(11-9-20)24-18-25(32(30-24)27-28-14-5-15-29-27)22-12-16-31(17-13-22)19-26(33)23-6-3-2-4-7-23/h3-12,15-16,19,24-25H,13-14,17-18,20H2,1-2H3;2-10,13-14,18,21H,11-12,15-17H2,1H3;2-11,14-15,18,23-24H,12-13,16-17,19H2,1H3,(H,34,35);2-11,14-15,18,22,26,33H,12-13,16-17,19H2,1H3.
What are the key properties of methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1894.28 g/mol, XLogP of 19.62, 25 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).