4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid

C26H27N3O3 — CID 135259827

IUPAC4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1ccccc1-c1ccncc1
InChIInChI=1S/C26H27N3O3/c1-18-15-28(17-20-7-9-22(10-8-20)26(31)32)16-19(2)29(18)25(30)24-6-4-3-5-23(24)21-11-13-27-14-12-21/h3-14,18-19H,15-17H2,1-2H3,(H,31,32)/t18-,19+
InChIKeyHVMDQPUOTIDPPK-KDURUIRLSA-N
MW429.52 g/mol
LogP4.18
Rot. Bonds5

About 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid

4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 135259827) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID135259827
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1ccccc1-c1ccncc1
InChIInChI=1S/C26H27N3O3/c1-18-15-28(17-20-7-9-22(10-8-20)26(31)32)16-19(2)29(18)25(30)24-6-4-3-5-23(24)21-11-13-27-14-12-21/h3-14,18-19H,15-17H2,1-2H3,(H,31,32)/t18-,19+
InChIKeyHVMDQPUOTIDPPK-KDURUIRLSA-N
XLogP4.18
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 135260042
4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 135259926
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3S,5R)-4-(2-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367328
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175185866
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid (CID 135259827) is 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1ccccc1-c1ccncc1.
What is the InChIKey of 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is HVMDQPUOTIDPPK-KDURUIRLSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-15-28(17-20-7-9-22(10-8-20)26(31)32)16-19(2)29(18)25(30)24-6-4-3-5-23(24)21-11-13-27-14-12-21/h3-14,18-19H,15-17H2,1-2H3,(H,31,32)/t18-,19+.
What are the key properties of 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid?
4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).