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

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

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).