2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

C17H15ClFN3O3 — CID 110397204

IUPAC2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H15ClFN3O3/c18-12-4-1-5-13(19)14(12)16(23)22-9-7-21(8-10-22)15-11(17(24)25)3-2-6-20-15/h1-6H,7-10H2,(H,24,25)
InChIKeyBGYOMENNGKUACC-UHFFFAOYSA-N
MW363.78 g/mol
LogP2.53
Rot. Bonds3

About 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 110397204) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID110397204
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Name2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H15ClFN3O3/c18-12-4-1-5-13(19)14(12)16(23)22-9-7-21(8-10-22)15-11(17(24)25)3-2-6-20-15/h1-6H,7-10H2,(H,24,25)
InChIKeyBGYOMENNGKUACC-UHFFFAOYSA-N
XLogP2.53
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707486
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
(2-chloro-6-fluorophenyl)-(4-quinolin-8-ylpiperazin-1-yl)methanone
CID 113079758
propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470036
ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 43982501
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
(2-chloro-6-fluorophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731836
(2-chloro-6-fluorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741394
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108536978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 110397204) is 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is BGYOMENNGKUACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c18-12-4-1-5-13(19)14(12)16(23)22-9-7-21(8-10-22)15-11(17(24)25)3-2-6-20-15/h1-6H,7-10H2,(H,24,25).
What are the key properties of 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 363.78 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110397204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).