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

C20H21F3N2O2 — CID 25063282

IUPAC2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN([C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27)/t19-/m0/s1
InChIKeyMDLQJNCGZVDZFV-IBGZPJMESA-N
MW378.39 g/mol
LogP3.50
Rot. Bonds5

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

2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 25063282) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID25063282
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN([C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27)/t19-/m0/s1
InChIKeyMDLQJNCGZVDZFV-IBGZPJMESA-N
XLogP3.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 25063282) is 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN([C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is MDLQJNCGZVDZFV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27)/t19-/m0/s1.
What are the key properties of 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 378.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 25063282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).