6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

C21H25N3O3 — CID 83971611

IUPAC6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(C(=O)O)cn3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)17-7-4-15(5-8-17)19(25)24-12-10-23(11-13-24)18-9-6-16(14-22-18)20(26)27/h4-9,14H,10-13H2,1-3H3,(H,26,27)
InChIKeyWOLFXUBZQSRBSL-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.04
Rot. Bonds3

About 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 83971611) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID83971611
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(C(=O)O)cn3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)17-7-4-15(5-8-17)19(25)24-12-10-23(11-13-24)18-9-6-16(14-22-18)20(26)27/h4-9,14H,10-13H2,1-3H3,(H,26,27)
InChIKeyWOLFXUBZQSRBSL-UHFFFAOYSA-N
XLogP3.04
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110420683
6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971605
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971609
(4-tert-butylphenyl)-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053458
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83967781
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
6-(4-butanoylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 83967770
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 83971611) is 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(C(=O)O)cn3)CC2)cc1.
What is the InChIKey of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is WOLFXUBZQSRBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)17-7-4-15(5-8-17)19(25)24-12-10-23(11-13-24)18-9-6-16(14-22-18)20(26)27/h4-9,14H,10-13H2,1-3H3,(H,26,27).
What are the key properties of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 83971611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).