methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate

C20H19Cl2FN2O3 — CID 43063817

IUPACmethyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H19Cl2FN2O3/c1-28-20(27)18(13-2-4-14(21)5-3-13)24-8-10-25(11-9-24)19(26)16-7-6-15(23)12-17(16)22/h2-7,12,18H,8-11H2,1H3
InChIKeyXOHKIMOXMWLWDN-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate

methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 43063817) has the molecular formula C20H19Cl2FN2O3 and a molecular weight of 425.29 g/mol. Its IUPAC name is methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID43063817
Molecular FormulaC20H19Cl2FN2O3
Molecular Weight425.29 g/mol
Exact Mass424.08
IUPAC Namemethyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H19Cl2FN2O3/c1-28-20(27)18(13-2-4-14(21)5-3-13)24-8-10-25(11-9-24)19(26)16-7-6-15(23)12-17(16)22/h2-7,12,18H,8-11H2,1H3
InChIKeyXOHKIMOXMWLWDN-UHFFFAOYSA-N
XLogP3.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate
CID 60509563
methyl 2-(4-chlorophenyl)-2-[4-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]acetate
CID 43070844
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 31540480
ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
CID 24560558
methyl 2-(4-chlorophenyl)-2-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetate
CID 78866443
methyl 2-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetate
CID 46472890
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
CID 46604586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate (CID 43063817) is methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is XOHKIMOXMWLWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O3/c1-28-20(27)18(13-2-4-14(21)5-3-13)24-8-10-25(11-9-24)19(26)16-7-6-15(23)12-17(16)22/h2-7,12,18H,8-11H2,1H3.
What are the key properties of methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 425.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 43063817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).