N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

C25H24ClFN3O2+ — CID 2172531

IUPACN-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H23ClFN3O2/c26-19-6-11-23(22(16-19)25(32)18-4-2-1-3-5-18)28-24(31)17-29-12-14-30(15-13-29)21-9-7-20(27)8-10-21/h1-11,16H,12-15,17H2,(H,28,31)/p+1
InChIKeyUMDABCNEYHGIPN-UHFFFAOYSA-O
MW452.94 g/mol
LogP3.05
Rot. Bonds6

About N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2172531) has the molecular formula C25H24ClFN3O2+ and a molecular weight of 452.94 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2172531
Molecular FormulaC25H24ClFN3O2+
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H23ClFN3O2/c26-19-6-11-23(22(16-19)25(32)18-4-2-1-3-5-18)28-24(31)17-29-12-14-30(15-13-29)21-9-7-20(27)8-10-21/h1-11,16H,12-15,17H2,(H,28,31)/p+1
InChIKeyUMDABCNEYHGIPN-UHFFFAOYSA-O
XLogP3.05
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958471
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704085
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
N-(2-benzoyl-4-chlorophenyl)-4-morpholin-4-ylbenzamide
CID 21367719
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305552
N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 2172531) is N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is UMDABCNEYHGIPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClFN3O2/c26-19-6-11-23(22(16-19)25(32)18-4-2-1-3-5-18)28-24(31)17-29-12-14-30(15-13-29)21-9-7-20(27)8-10-21/h1-11,16H,12-15,17H2,(H,28,31)/p+1.
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 452.94 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2172531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).