2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid

C22H24FIN2O4 — CID 54325820

IUPAC2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C22H24FIN2O4/c1-14-11-26(15(2)10-25(14)12-16-3-5-17(23)6-4-16)21(27)13-30-20-8-7-18(24)9-19(20)22(28)29/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1
InChIKeySUVKNUATTJWQJD-LSDHHAIUSA-N
MW526.35 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid

2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid (PubChem CID 54325820) has the molecular formula C22H24FIN2O4 and a molecular weight of 526.35 g/mol. Its IUPAC name is 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid
PubChem CID54325820
Molecular FormulaC22H24FIN2O4
Molecular Weight526.35 g/mol
Exact Mass526.08
IUPAC Name2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C22H24FIN2O4/c1-14-11-26(15(2)10-25(14)12-16-3-5-17(23)6-4-16)21(27)13-30-20-8-7-18(24)9-19(20)22(28)29/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1
InChIKeySUVKNUATTJWQJD-LSDHHAIUSA-N
XLogP3.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.63
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 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid?
The IUPAC name of 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid (CID 54325820) is 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid.
What is the SMILES notation for 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid?
The canonical SMILES for 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid?
The InChIKey is SUVKNUATTJWQJD-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H24FIN2O4/c1-14-11-26(15(2)10-25(14)12-16-3-5-17(23)6-4-16)21(27)13-30-20-8-7-18(24)9-19(20)22(28)29/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1.
What are the key properties of 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid?
2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid has a molecular weight of 526.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid is sourced from PubChem (CID 54325820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).