3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid

C22H23Cl2FN2O4 — CID 54293127

About 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid

3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (PubChem CID 54293127) has the molecular formula C22H23Cl2FN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
• PubChem CID: 54293127
• Molecular Formula: C22H23Cl2FN2O4
• Molecular Weight: 469.34 g/mol
• Exact Mass: 468.10
• IUPAC Name: 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(Cl)cc(Cl)cc1C(=O)O
• InChI: InChI=1S/C22H23Cl2FN2O4/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(25)6-4-15)20(28)12-31-21-18(22(29)30)7-16(23)8-19(21)24/h3-8,13-14H,9-12H2,1-2H3,(H,29,30)/t13-,14+/m0/s1
• InChIKey: RYXMJBSQAILOJO-UONOGXRCSA-N
• XLogP: 4.33
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.34
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The IUPAC name of 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (CID 54293127) is 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

What is the SMILES notation for 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The canonical SMILES for 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(Cl)cc(Cl)cc1C(=O)O.

What is the InChIKey of 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The InChIKey is RYXMJBSQAILOJO-UONOGXRCSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O4/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(25)6-4-15)20(28)12-31-21-18(22(29)30)7-16(23)8-19(21)24/h3-8,13-14H,9-12H2,1-2H3,(H,29,30)/t13-,14+/m0/s1.

What are the key properties of 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid has a molecular weight of 469.34 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 54293127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).