2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone

C32H33ClN4O3 — CID 152896197

IUPAC2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
SMILESCc1nn(C)cc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(Cl)c1
InChIInChI=1S/C32H33ClN4O3/c1-21-28(20-36(2)35-21)32(40)19-23-5-12-30(29(33)17-23)34-25-8-3-22(4-9-25)18-31(39)24-6-10-26(11-7-24)37-15-13-27(38)14-16-37/h3-12,17,20,27,34,38H,13-16,18-19H2,1-2H3
InChIKeyUEKUTSMORQEVDJ-UHFFFAOYSA-N
MW557.09 g/mol
LogP5.94
Rot. Bonds9

About 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone

2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (PubChem CID 152896197) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
PubChem CID152896197
Molecular FormulaC32H33ClN4O3
Molecular Weight557.09 g/mol
Exact Mass556.22
IUPAC Name2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
SMILESCc1nn(C)cc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(Cl)c1
InChIInChI=1S/C32H33ClN4O3/c1-21-28(20-36(2)35-21)32(40)19-23-5-12-30(29(33)17-23)34-25-8-3-22(4-9-25)18-31(39)24-6-10-26(11-7-24)37-15-13-27(38)14-16-37/h3-12,17,20,27,34,38H,13-16,18-19H2,1-2H3
InChIKeyUEKUTSMORQEVDJ-UHFFFAOYSA-N
XLogP5.94
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone
CID 158892695
2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 158895026
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone
CID 152882509
carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 159874509
2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 162190177
methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate
CID 147875793
2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
CID 158892698
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone
CID 152957674
N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67114493
2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
CID 161372375
2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
CID 162256485

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (CID 152896197) is 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is Cc1nn(C)cc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The InChIKey is UEKUTSMORQEVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O3/c1-21-28(20-36(2)35-21)32(40)19-23-5-12-30(29(33)17-23)34-25-8-3-22(4-9-25)18-31(39)24-6-10-26(11-7-24)37-15-13-27(38)14-16-37/h3-12,17,20,27,34,38H,13-16,18-19H2,1-2H3.
What are the key properties of 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone has a molecular weight of 557.09 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 152896197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).