2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid

C19H18ClFN2O3 — CID 2796158

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H18ClFN2O3/c20-16-6-3-7-17(21)15(16)12-22-8-10-23(11-9-22)18(24)13-4-1-2-5-14(13)19(25)26/h1-7H,8-12H2,(H,25,26)
InChIKeyBLDCHLHHXNJQGP-UHFFFAOYSA-N
MW376.81 g/mol
LogP3.14
Rot. Bonds4

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2796158) has the molecular formula C19H18ClFN2O3 and a molecular weight of 376.81 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2796158
Molecular FormulaC19H18ClFN2O3
Molecular Weight376.81 g/mol
Exact Mass376.10
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H18ClFN2O3/c20-16-6-3-7-17(21)15(16)12-22-8-10-23(11-9-22)18(24)13-4-1-2-5-14(13)19(25)26/h1-7H,8-12H2,(H,25,26)
InChIKeyBLDCHLHHXNJQGP-UHFFFAOYSA-N
XLogP3.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic Acid
CID 3616161
N-{2-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-ethyl}-4-fluoro-benzamide
CID 13900361
2-(4-Methylpiperazine-1-carbonyl)benzoic acid
CID 300505
2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid
CID 4715143
2'-(4-Methylpiperazine-1-carbonyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 649340
2-{[4-(2-Chlorobenzoyl)piperazin-1-yl]carbonyl}benzoic acid
CID 2050560
4,5-Dichloro-2-[(dibenzylamino)carbonyl]benzoic acid
CID 2913725
2-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzoic acid
CID 3244695
2-[4-(3-Chlorophenyl)piperazine-1-carbonyl]benzoic acid
CID 649874
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
2-(Dibenzylcarbamoyl)benzoic acid
CID 272861
Benzoic acid, 2-((4-(4-(4-fluorophenyl)-4-oxobutyl)-1-piperazinyl)carbonyl)-, dihydrate
CID 3049927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid (CID 2796158) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is BLDCHLHHXNJQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3/c20-16-6-3-7-17(21)15(16)12-22-8-10-23(11-9-22)18(24)13-4-1-2-5-14(13)19(25)26/h1-7H,8-12H2,(H,25,26).
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid?
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 376.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2796158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).