1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone

C21H24ClFN2O2 — CID 55655794

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)ccc1C
InChIInChI=1S/C21H24ClFN2O2/c1-15-3-4-16(11-20(15)27-2)12-21(26)25-9-7-24(8-10-25)14-17-5-6-18(23)13-19(17)22/h3-6,11,13H,7-10,12,14H2,1-2H3
InChIKeyHFKARODLFYUXRR-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone (PubChem CID 55655794) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
PubChem CID55655794
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)ccc1C
InChIInChI=1S/C21H24ClFN2O2/c1-15-3-4-16(11-20(15)27-2)12-21(26)25-9-7-24(8-10-25)14-17-5-6-18(23)13-19(17)22/h3-6,11,13H,7-10,12,14H2,1-2H3
InChIKeyHFKARODLFYUXRR-UHFFFAOYSA-N
XLogP3.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone with MolForge

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Related Compounds

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599796
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55660750
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone (CID 55655794) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone is COc1cc(CC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)ccc1C.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
The InChIKey is HFKARODLFYUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-15-3-4-16(11-20(15)27-2)12-21(26)25-9-7-24(8-10-25)14-17-5-6-18(23)13-19(17)22/h3-6,11,13H,7-10,12,14H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone has a molecular weight of 390.89 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone is sourced from PubChem (CID 55655794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).