2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid

C21H23F3N2O2 — CID 151155957

IUPAC2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-4-7-17(13-18)19(16-5-2-1-3-6-16)14-25-9-11-26(12-10-25)15-20(27)28/h1-8,13,19H,9-12,14-15H2,(H,27,28)
InChIKeyMZGBDHRDYROPMX-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.54
Rot. Bonds6

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

2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid (PubChem CID 151155957) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid
PubChem CID151155957
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-4-7-17(13-18)19(16-5-2-1-3-6-16)14-25-9-11-26(12-10-25)15-20(27)28/h1-8,13,19H,9-12,14-15H2,(H,27,28)
InChIKeyMZGBDHRDYROPMX-UHFFFAOYSA-N
XLogP3.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
2-(4-Phenylpiperidin-1-yl)acetic acid
CID 1089052
Lithium 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 44303910
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 44534732
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
2-[(2R)-2-methyl-4-[(R)-phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid
CID 23642333
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid
CID 25063327
2-[(2R)-2-methyl-4-[(R)-(3-methylphenyl)-phenylmethyl]piperazin-1-yl]acetic acid
CID 25063410
1-[2-(Acetyloxy)ethyl]-4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazinediium
CID 1032684

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid (CID 151155957) is 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is MZGBDHRDYROPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-4-7-17(13-18)19(16-5-2-1-3-6-16)14-25-9-11-26(12-10-25)15-20(27)28/h1-8,13,19H,9-12,14-15H2,(H,27,28).
What are the key properties of 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 151155957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).