4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid

C22H23FI2N2O4 — CID 22263790

IUPAC4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid
SMILESCC1CN(C(=O)COc2c(I)cc(C(=O)O)cc2I)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FI2N2O4/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(23)6-4-15)20(28)12-31-21-18(24)7-16(22(29)30)8-19(21)25/h3-8,13-14H,9-12H2,1-2H3,(H,29,30)
InChIKeyROBHPRRNGIUSOJ-UHFFFAOYSA-N
MW652.24 g/mol
LogP4.23
Rot. Bonds6

About 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid

4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid (PubChem CID 22263790) has the molecular formula C22H23FI2N2O4 and a molecular weight of 652.24 g/mol. Its IUPAC name is 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid
PubChem CID22263790
Molecular FormulaC22H23FI2N2O4
Molecular Weight652.24 g/mol
Exact Mass651.97
IUPAC Name4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid
SMILESCC1CN(C(=O)COc2c(I)cc(C(=O)O)cc2I)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FI2N2O4/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(23)6-4-15)20(28)12-31-21-18(24)7-16(22(29)30)8-19(21)25/h3-8,13-14H,9-12H2,1-2H3,(H,29,30)
InChIKeyROBHPRRNGIUSOJ-UHFFFAOYSA-N
XLogP4.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid?
The IUPAC name of 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid (CID 22263790) is 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid.
What is the SMILES notation for 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid?
The canonical SMILES for 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid is CC1CN(C(=O)COc2c(I)cc(C(=O)O)cc2I)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid?
The InChIKey is ROBHPRRNGIUSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FI2N2O4/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(23)6-4-15)20(28)12-31-21-18(24)7-16(22(29)30)8-19(21)25/h3-8,13-14H,9-12H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid?
4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid has a molecular weight of 652.24 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid is sourced from PubChem (CID 22263790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).