3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid

C24H27ClN4O4 — CID 46285407

IUPAC3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H27ClN4O4/c25-19-5-3-4-17(14-19)23(31)26-20-15-18(24(32)33)6-7-21(20)28-12-10-27(11-13-28)16-22(30)29-8-1-2-9-29/h3-7,14-15H,1-2,8-13,16H2,(H,26,31)(H,32,33)
InChIKeyAIFIBBVQBICIKJ-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.03
Rot. Bonds6

About 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid

3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (PubChem CID 46285407) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
PubChem CID46285407
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H27ClN4O4/c25-19-5-3-4-17(14-19)23(31)26-20-15-18(24(32)33)6-7-21(20)28-12-10-27(11-13-28)16-22(30)29-8-1-2-9-29/h3-7,14-15H,1-2,8-13,16H2,(H,26,31)(H,32,33)
InChIKeyAIFIBBVQBICIKJ-UHFFFAOYSA-N
XLogP3.03
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285274
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053815
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide
CID 123415510
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997
3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide
CID 59603733
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide
CID 34905366
3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
CID 46285243

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (CID 46285407) is 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The InChIKey is AIFIBBVQBICIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c25-19-5-3-4-17(14-19)23(31)26-20-15-18(24(32)33)6-7-21(20)28-12-10-27(11-13-28)16-22(30)29-8-1-2-9-29/h3-7,14-15H,1-2,8-13,16H2,(H,26,31)(H,32,33).
What are the key properties of 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid has a molecular weight of 470.96 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46285407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).