2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid

C22H24Cl2N2O3 — CID 16678601

IUPAC2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-15-13-25(14-18-11-20(24)7-4-17(18)12-22(28)29)8-9-26(15)21(27)10-16-2-5-19(23)6-3-16/h2-7,11,15H,8-10,12-14H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyUTYMAGFCZOUQSX-HNNXBMFYSA-N
MW435.35 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid

2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 16678601) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
PubChem CID16678601
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-15-13-25(14-18-11-20(24)7-4-17(18)12-22(28)29)8-9-26(15)21(27)10-16-2-5-19(23)6-3-16/h2-7,11,15H,8-10,12-14H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyUTYMAGFCZOUQSX-HNNXBMFYSA-N
XLogP3.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid 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-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid (CID 16678601) is 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid is C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is UTYMAGFCZOUQSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-15-13-25(14-18-11-20(24)7-4-17(18)12-22(28)29)8-9-26(15)21(27)10-16-2-5-19(23)6-3-16/h2-7,11,15H,8-10,12-14H2,1H3,(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid?
2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 435.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 16678601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).