2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid

C38H37N3O4 — CID 59324596

IUPAC2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OCC(=O)O)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C38H37N3O4/c1-28-23-35(37(31-13-7-3-8-14-31)41(28)32-15-9-4-10-16-32)38(44)40-22-21-39(25-30-11-5-2-6-12-30)26-33(40)24-29-17-19-34(20-18-29)45-27-36(42)43/h2-20,23,33H,21-22,24-27H2,1H3,(H,42,43)
InChIKeyVGHKVXHMBKDZSE-UHFFFAOYSA-N
MW599.73 g/mol
LogP6.49
Rot. Bonds10

About 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid

2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid (PubChem CID 59324596) has the molecular formula C38H37N3O4 and a molecular weight of 599.73 g/mol. Its IUPAC name is 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
PubChem CID59324596
Molecular FormulaC38H37N3O4
Molecular Weight599.73 g/mol
Exact Mass599.28
IUPAC Name2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OCC(=O)O)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C38H37N3O4/c1-28-23-35(37(31-13-7-3-8-14-31)41(28)32-15-9-4-10-16-32)38(44)40-22-21-39(25-30-11-5-2-6-12-30)26-33(40)24-29-17-19-34(20-18-29)45-27-36(42)43/h2-20,23,33H,21-22,24-27H2,1H3,(H,42,43)
InChIKeyVGHKVXHMBKDZSE-UHFFFAOYSA-N
XLogP6.49
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 86641760
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
CID 90789591
2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
CID 70313650
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
CID 59325096
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
CID 69266587
(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
CID 143526739
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
CID 59325185
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139
[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
CID 59324495
2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid
CID 70891694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid (CID 59324596) is 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid is Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OCC(=O)O)cc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is VGHKVXHMBKDZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O4/c1-28-23-35(37(31-13-7-3-8-14-31)41(28)32-15-9-4-10-16-32)38(44)40-22-21-39(25-30-11-5-2-6-12-30)26-33(40)24-29-17-19-34(20-18-29)45-27-36(42)43/h2-20,23,33H,21-22,24-27H2,1H3,(H,42,43).
What are the key properties of 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid?
2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 599.73 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59324596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).