2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

C21H23F3N2O2 — CID 118519522

IUPAC2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(Cc2cc(-c3ccccc3)cc(C(F)(F)F)c2)CCN1CC(=O)O
InChIInChI=1S/C21H23F3N2O2/c1-15-12-25(7-8-26(15)14-20(27)28)13-16-9-18(17-5-3-2-4-6-17)11-19(10-16)21(22,23)24/h2-6,9-11,15H,7-8,12-14H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyIZWWFNAXYXNYEP-OAHLLOKOSA-N
MW392.42 g/mol
LogP3.96
Rot. Bonds5

About 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 118519522) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID118519522
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(Cc2cc(-c3ccccc3)cc(C(F)(F)F)c2)CCN1CC(=O)O
InChIInChI=1S/C21H23F3N2O2/c1-15-12-25(7-8-26(15)14-20(27)28)13-16-9-18(17-5-3-2-4-6-17)11-19(10-16)21(22,23)24/h2-6,9-11,15H,7-8,12-14H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyIZWWFNAXYXNYEP-OAHLLOKOSA-N
XLogP3.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 118519522) is 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is C[C@@H]1CN(Cc2cc(-c3ccccc3)cc(C(F)(F)F)c2)CCN1CC(=O)O.
What is the InChIKey of 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is IZWWFNAXYXNYEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-15-12-25(7-8-26(15)14-20(27)28)13-16-9-18(17-5-3-2-4-6-17)11-19(10-16)21(22,23)24/h2-6,9-11,15H,7-8,12-14H2,1H3,(H,27,28)/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 118519522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).