2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid

C21H21F3N2O4 — CID 11539052

IUPAC2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)17-6-7-18(30-14-19(27)28)16(12-17)13-25-8-10-26(11-9-25)20(29)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,28)
InChIKeyOBMZISABHBNQKD-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.13
Rot. Bonds6

About 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11539052) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11539052
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)17-6-7-18(30-14-19(27)28)16(12-17)13-25-8-10-26(11-9-25)20(29)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,28)
InChIKeyOBMZISABHBNQKD-UHFFFAOYSA-N
XLogP3.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 11539052) is 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is OBMZISABHBNQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-21(23,24)17-6-7-18(30-14-19(27)28)16(12-17)13-25-8-10-26(11-9-25)20(29)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,28).
What are the key properties of 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 422.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-benzoylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11539052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).