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

C21H21FN4O3 — CID 46363195

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid
SMILESN#CCCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C21H21FN4O3/c22-18-5-2-1-4-16(18)20(27)24-15-6-7-19(17(14-15)21(28)29)26-12-10-25(11-13-26)9-3-8-23/h1-2,4-7,14H,3,9-13H2,(H,24,27)(H,28,29)
InChIKeyMHQQEKYFDOEZRV-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.81
Rot. Bonds6

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

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid (PubChem CID 46363195) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid
PubChem CID46363195
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid
SMILESN#CCCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C21H21FN4O3/c22-18-5-2-1-4-16(18)20(27)24-15-6-7-19(17(14-15)21(28)29)26-12-10-25(11-13-26)9-3-8-23/h1-2,4-7,14H,3,9-13H2,(H,24,27)(H,28,29)
InChIKeyMHQQEKYFDOEZRV-UHFFFAOYSA-N
XLogP2.81
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.81
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

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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46363227
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46362977
5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363069
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061023
5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 94083685
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
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 46291702
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 42751375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid (CID 46363195) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid is N#CCCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid?
The InChIKey is MHQQEKYFDOEZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-18-5-2-1-4-16(18)20(27)24-15-6-7-19(17(14-15)21(28)29)26-12-10-25(11-13-26)9-3-8-23/h1-2,4-7,14H,3,9-13H2,(H,24,27)(H,28,29).
What are the key properties of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 46363195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).