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

C23H24ClF3N2O3 — CID 16678501

IUPAC2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24ClF3N2O3/c1-15-13-28(14-18-11-20(24)7-4-17(18)12-22(31)32)8-9-29(15)21(30)10-16-2-5-19(6-3-16)23(25,26)27/h2-7,11,15H,8-10,12-14H2,1H3,(H,31,32)/t15-/m0/s1
InChIKeyLUMNUWCAKQABAN-HNNXBMFYSA-N
MW468.90 g/mol
LogP4.26
Rot. Bonds6

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

2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 16678501) has the molecular formula C23H24ClF3N2O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid
PubChem CID16678501
Molecular FormulaC23H24ClF3N2O3
Molecular Weight468.90 g/mol
Exact Mass468.14
IUPAC Name2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24ClF3N2O3/c1-15-13-28(14-18-11-20(24)7-4-17(18)12-22(31)32)8-9-29(15)21(30)10-16-2-5-19(6-3-16)23(25,26)27/h2-7,11,15H,8-10,12-14H2,1H3,(H,31,32)/t15-/m0/s1
InChIKeyLUMNUWCAKQABAN-HNNXBMFYSA-N
XLogP4.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-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)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid (CID 16678501) is 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid is C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is LUMNUWCAKQABAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O3/c1-15-13-28(14-18-11-20(24)7-4-17(18)12-22(31)32)8-9-29(15)21(30)10-16-2-5-19(6-3-16)23(25,26)27/h2-7,11,15H,8-10,12-14H2,1H3,(H,31,32)/t15-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid?
2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 468.90 g/mol, XLogP of 4.26, 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)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 16678501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).