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

C24H27FN4O4 — CID 46285274

IUPAC3-[(4-fluorobenzoyl)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)c2ccc(F)cc2)c1
InChIInChI=1S/C24H27FN4O4/c25-19-6-3-17(4-7-19)23(31)26-20-15-18(24(32)33)5-8-21(20)28-13-11-27(12-14-28)16-22(30)29-9-1-2-10-29/h3-8,15H,1-2,9-14,16H2,(H,26,31)(H,32,33)
InChIKeyLEFYAOBEWTUJEW-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.52
Rot. Bonds6

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

3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (PubChem CID 46285274) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
PubChem CID46285274
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name3-[(4-fluorobenzoyl)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)c2ccc(F)cc2)c1
InChIInChI=1S/C24H27FN4O4/c25-19-6-3-17(4-7-19)23(31)26-20-15-18(24(32)33)5-8-21(20)28-13-11-27(12-14-28)16-22(30)29-9-1-2-10-29/h3-8,15H,1-2,9-14,16H2,(H,26,31)(H,32,33)
InChIKeyLEFYAOBEWTUJEW-UHFFFAOYSA-N
XLogP2.52
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053827
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
3-[(4-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052897
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092377
N-(5-fluoro-2-piperidin-1-ylphenyl)benzamide
CID 113092590
4-bromo-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092341
4-fluoro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543562
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
4-fluoro-N-(5-fluoro-2-morpholin-4-ylphenyl)benzamide
CID 113092686
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (CID 46285274) is 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(4-fluorobenzoyl)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)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The InChIKey is LEFYAOBEWTUJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c25-19-6-3-17(4-7-19)23(31)26-20-15-18(24(32)33)5-8-21(20)28-13-11-27(12-14-28)16-22(30)29-9-1-2-10-29/h3-8,15H,1-2,9-14,16H2,(H,26,31)(H,32,33).
What are the key properties of 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46285274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).