1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

C22H24ClFN2O3 — CID 108536017

IUPAC1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C22H24ClFN2O3/c1-14-7-8-15(2)21(16(14)3)29-13-19(27)25-9-11-26(12-10-25)22(28)20-17(23)5-4-6-18(20)24/h4-8H,9-13H2,1-3H3
InChIKeyKBALELGNWVOBHG-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 108536017) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
PubChem CID108536017
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C22H24ClFN2O3/c1-14-7-8-15(2)21(16(14)3)29-13-19(27)25-9-11-26(12-10-25)22(28)20-17(23)5-4-6-18(20)24/h4-8H,9-13H2,1-3H3
InChIKeyKBALELGNWVOBHG-UHFFFAOYSA-N
XLogP3.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
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-methylphenyl)ethanone
CID 110818429
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
3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535996
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108533513
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785
4-(2-chloro-6-fluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110365561
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (CID 108536017) is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)c1C.
What is the InChIKey of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The InChIKey is KBALELGNWVOBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14-7-8-15(2)21(16(14)3)29-13-19(27)25-9-11-26(12-10-25)22(28)20-17(23)5-4-6-18(20)24/h4-8H,9-13H2,1-3H3.
What are the key properties of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 418.90 g/mol, XLogP of 3.77, 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-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 108536017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).