4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

C22H25ClN2O3 — CID 135260015

IUPAC4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O3/c1-15-12-24(14-17-6-8-19(9-7-17)22(27)28)13-16(2)25(15)21(26)11-18-4-3-5-20(23)10-18/h3-10,15-16H,11-14H2,1-2H3,(H,27,28)/t15-,16+
InChIKeyQNZKSCGXHIVLBS-IYBDPMFKSA-N
MW400.91 g/mol
LogP3.70
Rot. Bonds5

About 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 135260015) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID135260015
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O3/c1-15-12-24(14-17-6-8-19(9-7-17)22(27)28)13-16(2)25(15)21(26)11-18-4-3-5-20(23)10-18/h3-10,15-16H,11-14H2,1-2H3,(H,27,28)/t15-,16+
InChIKeyQNZKSCGXHIVLBS-IYBDPMFKSA-N
XLogP3.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 131651326
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897
2-(3-chlorophenyl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone
CID 62505306
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
CID 135259907

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 135260015) is 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is QNZKSCGXHIVLBS-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-12-24(14-17-6-8-19(9-7-17)22(27)28)13-16(2)25(15)21(26)11-18-4-3-5-20(23)10-18/h3-10,15-16H,11-14H2,1-2H3,(H,27,28)/t15-,16+.
What are the key properties of 4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 400.91 g/mol, XLogP of 3.70, 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-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135260015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).