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

C25H23F2N3O3 — CID 50782033

IUPAC2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C25H23F2N3O3/c26-19-7-5-17(6-8-19)24(31)28-23-10-9-20(15-21(23)25(32)33)30-13-11-29(12-14-30)16-18-3-1-2-4-22(18)27/h1-10,15H,11-14,16H2,(H,28,31)(H,32,33)
InChIKeyIUUCEAHVLUVRHT-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.24
Rot. Bonds6

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

2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid (PubChem CID 50782033) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
PubChem CID50782033
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C25H23F2N3O3/c26-19-7-5-17(6-8-19)24(31)28-23-10-9-20(15-21(23)25(32)33)30-13-11-29(12-14-30)16-18-3-1-2-4-22(18)27/h1-10,15H,11-14,16H2,(H,28,31)(H,32,33)
InChIKeyIUUCEAHVLUVRHT-UHFFFAOYSA-N
XLogP4.24
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
2-[(4-fluorobenzoyl)amino]-5-(4-methylpiperidin-1-yl)benzoic acid
CID 50782697
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
5-(4-carbamoylpiperidin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782723
5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid
CID 50781853
2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95054138

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid (CID 50782033) is 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid is O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid?
The InChIKey is IUUCEAHVLUVRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c26-19-7-5-17(6-8-19)24(31)28-23-10-9-20(15-21(23)25(32)33)30-13-11-29(12-14-30)16-18-3-1-2-4-22(18)27/h1-10,15H,11-14,16H2,(H,28,31)(H,32,33).
What are the key properties of 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid?
2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid has a molecular weight of 451.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50782033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).