2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone

C20H18ClF3N2O4 — CID 139008834

IUPAC2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(C(=O)C(O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H18ClF3N2O4/c21-12-5-6-13(15(22)11-12)17(27)19(29)26-9-7-25(8-10-26)18(28)14-3-1-2-4-16(14)30-20(23)24/h1-6,11,17,20,27H,7-10H2
InChIKeyMYSBOAMCVGFXAV-UHFFFAOYSA-N
MW442.82 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone

2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 139008834) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID139008834
Molecular FormulaC20H18ClF3N2O4
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(C(=O)C(O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H18ClF3N2O4/c21-12-5-6-13(15(22)11-12)17(27)19(29)26-9-7-25(8-10-26)18(28)14-3-1-2-4-16(14)30-20(23)24/h1-6,11,17,20,27H,7-10H2
InChIKeyMYSBOAMCVGFXAV-UHFFFAOYSA-N
XLogP3.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 86970683
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 46443133
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19290962
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[2-(difluoromethoxy)phenyl]-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30280509
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 141358964

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone (CID 139008834) is 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone is O=C(c1ccccc1OC(F)F)N1CCN(C(=O)C(O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is MYSBOAMCVGFXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4/c21-12-5-6-13(15(22)11-12)17(27)19(29)26-9-7-25(8-10-26)18(28)14-3-1-2-4-16(14)30-20(23)24/h1-6,11,17,20,27H,7-10H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone?
2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 442.82 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 139008834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).