2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid

C23H24F4N2O4 — CID 51357125

IUPAC2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H24F4N2O4/c1-15-12-28(8-9-29(15)21(30)10-16-2-5-19(24)6-3-16)13-17-11-18(23(25,26)27)4-7-20(17)33-14-22(31)32/h2-7,11,15H,8-10,12-14H2,1H3,(H,31,32)/t15-/m0/s1
InChIKeyTWPPHHVXBDKGSK-HNNXBMFYSA-N
MW468.45 g/mol
LogP3.58
Rot. Bonds7

About 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 51357125) has the molecular formula C23H24F4N2O4 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID51357125
Molecular FormulaC23H24F4N2O4
Molecular Weight468.45 g/mol
Exact Mass468.17
IUPAC Name2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H24F4N2O4/c1-15-12-28(8-9-29(15)21(30)10-16-2-5-19(24)6-3-16)13-17-11-18(23(25,26)27)4-7-20(17)33-14-22(31)32/h2-7,11,15H,8-10,12-14H2,1H3,(H,31,32)/t15-/m0/s1
InChIKeyTWPPHHVXBDKGSK-HNNXBMFYSA-N
XLogP3.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]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-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 51357125) is 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid is C[C@H]1CN(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is TWPPHHVXBDKGSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F4N2O4/c1-15-12-28(8-9-29(15)21(30)10-16-2-5-19(24)6-3-16)13-17-11-18(23(25,26)27)4-7-20(17)33-14-22(31)32/h2-7,11,15H,8-10,12-14H2,1H3,(H,31,32)/t15-/m0/s1.
What are the key properties of 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 468.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 51357125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).