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

C23H24ClF3N2O5 — CID 69296911

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

2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid (PubChem CID 69296911) has the molecular formula C23H24ClF3N2O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid
• PubChem CID: 69296911
• Molecular Formula: C23H24ClF3N2O5
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1OC(F)(F)C(=O)O
• InChI: InChI=1S/C23H24ClF3N2O5/c1-14-11-29(15(2)10-28(14)12-16-3-6-18(25)7-4-16)21(30)13-33-19-8-5-17(24)9-20(19)34-23(26,27)22(31)32/h3-9,14-15H,10-13H2,1-2H3,(H,31,32)/t14-,15+/m0/s1
• InChIKey: SDYOGZNLJGGGDN-LSDHHAIUSA-N
• XLogP: 4.04
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid (CID 69296911) is 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid.

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

The canonical SMILES for 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1OC(F)(F)C(=O)O.

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

The InChIKey is SDYOGZNLJGGGDN-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H24ClF3N2O5/c1-14-11-29(15(2)10-28(14)12-16-3-6-18(25)7-4-16)21(30)13-33-19-8-5-17(24)9-20(19)34-23(26,27)22(31)32/h3-9,14-15H,10-13H2,1-2H3,(H,31,32)/t14-,15+/m0/s1.

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

2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid has a molecular weight of 500.90 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 69296911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).