4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C26H26N2O5 — CID 90154543

IUPAC4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C26H26N2O5/c1-16-5-6-17(2)28(16)23-14-20(11-12-22(23)26(32)33)24(29)27-13-3-4-21(15-27)18-7-9-19(10-8-18)25(30)31/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyCKLFARXNKDBTOE-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.51
Rot. Bonds5

About 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154543) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154543
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C26H26N2O5/c1-16-5-6-17(2)28(16)23-14-20(11-12-22(23)26(32)33)24(29)27-13-3-4-21(15-27)18-7-9-19(10-8-18)25(30)31/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyCKLFARXNKDBTOE-UHFFFAOYSA-N
XLogP4.51
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154543) is 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O.
What is the InChIKey of 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is CKLFARXNKDBTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-16-5-6-17(2)28(16)23-14-20(11-12-22(23)26(32)33)24(29)27-13-3-4-21(15-27)18-7-9-19(10-8-18)25(30)31/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 446.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).