4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid

C21H25FN2O2 — CID 135259892

IUPAC4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)c(F)c2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C21H25FN2O2/c1-15-11-23(13-18-8-9-19(21(25)26)20(22)10-18)12-16(2)24(15)14-17-6-4-3-5-7-17/h3-10,15-16H,11-14H2,1-2H3,(H,25,26)/t15-,16+
InChIKeyPTHPGPOSGSNILZ-IYBDPMFKSA-N
MW356.44 g/mol
LogP3.62
Rot. Bonds5

About 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid

4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 135259892) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID135259892
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)c(F)c2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C21H25FN2O2/c1-15-11-23(13-18-8-9-19(21(25)26)20(22)10-18)12-16(2)24(15)14-17-6-4-3-5-7-17/h3-10,15-16H,11-14H2,1-2H3,(H,25,26)/t15-,16+
InChIKeyPTHPGPOSGSNILZ-IYBDPMFKSA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
(2R)-1-benzyl-2,6-dimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 144920787
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
(1,4-dibenzyl-6-methylpiperazin-2-yl)methanol
CID 135137500
4-[[3,5-dimethyl-4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269674
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 135259892) is 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)c(F)c2)C[C@H](C)N1Cc1ccccc1.
What is the InChIKey of 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is PTHPGPOSGSNILZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-15-11-23(13-18-8-9-19(21(25)26)20(22)10-18)12-16(2)24(15)14-17-6-4-3-5-7-17/h3-10,15-16H,11-14H2,1-2H3,(H,25,26)/t15-,16+.
What are the key properties of 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 356.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 135259892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).