N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide

C22H25ClFN3O2 — CID 46444643

IUPACN-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H25ClFN3O2/c1-15(22(29)25-20-7-4-17(5-8-20)16(2)28)27-11-9-26(10-12-27)14-18-3-6-19(24)13-21(18)23/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,29)
InChIKeyBQPYYTIQJLMDMZ-UHFFFAOYSA-N
MW417.91 g/mol
LogP3.83
Rot. Bonds6

About N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide

N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 46444643) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
PubChem CID46444643
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC NameN-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H25ClFN3O2/c1-15(22(29)25-20-7-4-17(5-8-20)16(2)28)27-11-9-26(10-12-27)14-18-3-6-19(24)13-21(18)23/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,29)
InChIKeyBQPYYTIQJLMDMZ-UHFFFAOYSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 37387030
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 46444601
1-(4-acetylphenyl)-3-[(2-chloro-4-fluorophenyl)methyl]urea
CID 71556387
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 39011050
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 46802310
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2S)-N-(4-acetylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 39985726
N-(4-acetylphenyl)-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 78829581
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide (CID 46444643) is N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide is CC(=O)c1ccc(NC(=O)C(C)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is BQPYYTIQJLMDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-15(22(29)25-20-7-4-17(5-8-20)16(2)28)27-11-9-26(10-12-27)14-18-3-6-19(24)13-21(18)23/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,29).
What are the key properties of N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 417.91 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 46444643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).