1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C20H20ClFN2O3 — CID 110365555

IUPAC1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClFN2O3/c1-14-5-7-15(8-6-14)27-13-18(25)23-9-11-24(12-10-23)20(26)19-16(21)3-2-4-17(19)22/h2-8H,9-13H2,1H3
InChIKeyJEJPQUQVFJRFMN-UHFFFAOYSA-N
MW390.84 g/mol
LogP3.15
Rot. Bonds4

About 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 110365555) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID110365555
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClFN2O3/c1-14-5-7-15(8-6-14)27-13-18(25)23-9-11-24(12-10-23)20(26)19-16(21)3-2-4-17(19)22/h2-8H,9-13H2,1H3
InChIKeyJEJPQUQVFJRFMN-UHFFFAOYSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108534635
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108536017
1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108569916
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818429
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 171154720
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 110365555) is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is JEJPQUQVFJRFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-14-5-7-15(8-6-14)27-13-18(25)23-9-11-24(12-10-23)20(26)19-16(21)3-2-4-17(19)22/h2-8H,9-13H2,1H3.
What are the key properties of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 390.84 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 110365555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).