2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid

C22H22F6N2O2 — CID 25063650

IUPAC2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CCN1CC(=O)O
InChIInChI=1S/C22H22F6N2O2/c1-14-12-30(9-8-29(14)13-19(31)32)20(15-4-2-6-17(10-15)21(23,24)25)16-5-3-7-18(11-16)22(26,27)28/h2-7,10-11,14,20H,8-9,12-13H2,1H3,(H,31,32)/t14-/m1/s1
InChIKeyOWKBCWMUJDSKIA-CQSZACIVSA-N
MW460.42 g/mol
LogP4.90
Rot. Bonds5

About 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid

2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid (PubChem CID 25063650) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
PubChem CID25063650
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CCN1CC(=O)O
InChIInChI=1S/C22H22F6N2O2/c1-14-12-30(9-8-29(14)13-19(31)32)20(15-4-2-6-17(10-15)21(23,24)25)16-5-3-7-18(11-16)22(26,27)28/h2-7,10-11,14,20H,8-9,12-13H2,1H3,(H,31,32)/t14-/m1/s1
InChIKeyOWKBCWMUJDSKIA-CQSZACIVSA-N
XLogP4.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]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-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid (CID 25063650) is 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid is C[C@@H]1CN(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CCN1CC(=O)O.
What is the InChIKey of 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
The InChIKey is OWKBCWMUJDSKIA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c1-14-12-30(9-8-29(14)13-19(31)32)20(15-4-2-6-17(10-15)21(23,24)25)16-5-3-7-18(11-16)22(26,27)28/h2-7,10-11,14,20H,8-9,12-13H2,1H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid has a molecular weight of 460.42 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 25063650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).