1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone

C20H18ClF3N2O3 — CID 86970683

IUPAC1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccccc1OC(F)F)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H18ClF3N2O3/c21-14-5-6-16(22)15(12-14)19(28)26-9-7-25(8-10-26)18(27)11-13-3-1-2-4-17(13)29-20(23)24/h1-6,12,20H,7-11H2
InChIKeySRTHXKYXVCQYQQ-UHFFFAOYSA-N
MW426.82 g/mol
LogP3.61
Rot. Bonds5

About 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone

1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone (PubChem CID 86970683) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
PubChem CID86970683
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccccc1OC(F)F)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H18ClF3N2O3/c21-14-5-6-16(22)15(12-14)19(28)26-9-7-25(8-10-26)18(27)11-13-3-1-2-4-17(13)29-20(23)24/h1-6,12,20H,7-11H2
InChIKeySRTHXKYXVCQYQQ-UHFFFAOYSA-N
XLogP3.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
CID 55716290
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone
CID 139008834
1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
CID 119166793
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 46443133
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(7-ethyl-1H-indol-3-yl)ethanone
CID 86904029
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride
CID 119416195
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone (CID 86970683) is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone is O=C(Cc1ccccc1OC(F)F)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone?
The InChIKey is SRTHXKYXVCQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c21-14-5-6-16(22)15(12-14)19(28)26-9-7-25(8-10-26)18(27)11-13-3-1-2-4-17(13)29-20(23)24/h1-6,12,20H,7-11H2.
What are the key properties of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone?
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone has a molecular weight of 426.82 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 86970683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).