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

C22H24ClFN2O4 — CID 11166434

IUPAC5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C22H24ClFN2O4/c1-14-11-26(15(2)10-25(14)12-16-3-6-18(24)7-4-16)21(27)13-30-20-8-5-17(23)9-19(20)22(28)29/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyMNFOTYUAQGGSMJ-LSDHHAIUSA-N
MW434.90 g/mol
LogP3.68
Rot. Bonds6

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

5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (PubChem CID 11166434) has the molecular formula C22H24ClFN2O4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
PubChem CID11166434
Molecular FormulaC22H24ClFN2O4
Molecular Weight434.90 g/mol
Exact Mass434.14
IUPAC Name5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C22H24ClFN2O4/c1-14-11-26(15(2)10-25(14)12-16-3-6-18(24)7-4-16)21(27)13-30-20-8-5-17(23)9-19(20)22(28)29/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyMNFOTYUAQGGSMJ-LSDHHAIUSA-N
XLogP3.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (CID 11166434) is 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-chloro-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)COc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
The InChIKey is MNFOTYUAQGGSMJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H24ClFN2O4/c1-14-11-26(15(2)10-25(14)12-16-3-6-18(24)7-4-16)21(27)13-30-20-8-5-17(23)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 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid has a molecular weight of 434.90 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 11166434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).