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

C23H27FN2O4 — CID 54164184

IUPAC3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C23H27FN2O4/c1-15-4-7-19(23(28)29)10-21(15)30-14-22(27)26-12-16(2)25(11-17(26)3)13-18-5-8-20(24)9-6-18/h4-10,16-17H,11-14H2,1-3H3,(H,28,29)/t16-,17+/m0/s1
InChIKeyOQMQLVDWEGZYAS-DLBZAZTESA-N
MW414.48 g/mol
LogP3.33
Rot. Bonds6

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

3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 54164184) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID54164184
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C23H27FN2O4/c1-15-4-7-19(23(28)29)10-21(15)30-14-22(27)26-12-16(2)25(11-17(26)3)13-18-5-8-20(24)9-6-18/h4-10,16-17H,11-14H2,1-3H3,(H,28,29)/t16-,17+/m0/s1
InChIKeyOQMQLVDWEGZYAS-DLBZAZTESA-N
XLogP3.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid with MolForge

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Related Compounds

6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-5-nitrophenoxy)ethanone
CID 22265118
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853
2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid
CID 69297299
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
CID 22263746
4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid
CID 22263790
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid
CID 54325820
4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde
CID 87771389

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid (CID 54164184) is 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is OQMQLVDWEGZYAS-DLBZAZTESA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-15-4-7-19(23(28)29)10-21(15)30-14-22(27)26-12-16(2)25(11-17(26)3)13-18-5-8-20(24)9-6-18/h4-10,16-17H,11-14H2,1-3H3,(H,28,29)/t16-,17+/m0/s1.
What are the key properties of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid?
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 414.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 54164184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).