2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid

C21H22FN3O5 — CID 46362977

IUPAC2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C21H22FN3O5/c1-2-30-21(29)25-11-9-24(10-12-25)18-8-7-14(13-16(18)20(27)28)23-19(26)15-5-3-4-6-17(15)22/h3-8,13H,2,9-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyITEPKDKPUZPOLA-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.05
Rot. Bonds5

About 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid

2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid (PubChem CID 46362977) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
PubChem CID46362977
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C21H22FN3O5/c1-2-30-21(29)25-11-9-24(10-12-25)18-8-7-14(13-16(18)20(27)28)23-19(26)15-5-3-4-6-17(15)22/h3-8,13H,2,9-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyITEPKDKPUZPOLA-UHFFFAOYSA-N
XLogP3.05
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluorobenzoyl)amino]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46363227
5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363069
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46363195
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014181
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061013
5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 94083685
5-[(2-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 1063277

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid (CID 46362977) is 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid is CCOC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid?
The InChIKey is ITEPKDKPUZPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-2-30-21(29)25-11-9-24(10-12-25)18-8-7-14(13-16(18)20(27)28)23-19(26)15-5-3-4-6-17(15)22/h3-8,13H,2,9-12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid?
2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid has a molecular weight of 415.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 46362977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).