2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid

C21H25FN2O3 — CID 72863716

IUPAC2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1cccc(CN2CCN(C(C(=O)O)c3cccc(C)c3F)CC2)c1
InChIInChI=1S/C21H25FN2O3/c1-15-5-3-8-18(19(15)22)20(21(25)26)24-11-9-23(10-12-24)14-16-6-4-7-17(13-16)27-2/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyUOKJSAFQXBHBOR-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.09
Rot. Bonds6

About 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid

2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 72863716) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID72863716
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1cccc(CN2CCN(C(C(=O)O)c3cccc(C)c3F)CC2)c1
InChIInChI=1S/C21H25FN2O3/c1-15-5-3-8-18(19(15)22)20(21(25)26)24-11-9-23(10-12-24)14-16-6-4-7-17(13-16)27-2/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyUOKJSAFQXBHBOR-UHFFFAOYSA-N
XLogP3.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid (CID 72863716) is 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid is COc1cccc(CN2CCN(C(C(=O)O)c3cccc(C)c3F)CC2)c1.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is UOKJSAFQXBHBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-15-5-3-8-18(19(15)22)20(21(25)26)24-11-9-23(10-12-24)14-16-6-4-7-17(13-16)27-2/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,26).
What are the key properties of 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 372.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 72863716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).