ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate

C21H21ClF2N2O3 — CID 24560558

IUPACethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H21ClF2N2O3/c1-2-29-21(28)19(14-3-6-16(22)7-4-14)25-9-11-26(12-10-25)20(27)15-5-8-17(23)18(24)13-15/h3-8,13,19H,2,9-12H2,1H3
InChIKeyLWEKONXNMNKAOZ-UHFFFAOYSA-N
MW422.86 g/mol
LogP3.68
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate

ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate (PubChem CID 24560558) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
PubChem CID24560558
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Nameethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H21ClF2N2O3/c1-2-29-21(28)19(14-3-6-16(22)7-4-14)25-9-11-26(12-10-25)20(27)15-5-8-17(23)18(24)13-15/h3-8,13,19H,2,9-12H2,1H3
InChIKeyLWEKONXNMNKAOZ-UHFFFAOYSA-N
XLogP3.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 24560560
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-yl]acetate
CID 51644690
ethyl 2-(4-chlorophenyl)-2-[4-[3-(ethylsulfamoyl)benzoyl]piperazin-1-yl]acetate
CID 24560547
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 51307935
ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 24560570
ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 42925972
ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate
CID 30886557
ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate
CID 32520506
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
CID 46604586
ethyl 2-(4-chlorophenyl)-2-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]acetate
CID 24668308
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanamide
CID 110750479

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate (CID 24560558) is ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate is CCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate?
The InChIKey is LWEKONXNMNKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3/c1-2-29-21(28)19(14-3-6-16(22)7-4-14)25-9-11-26(12-10-25)20(27)15-5-8-17(23)18(24)13-15/h3-8,13,19H,2,9-12H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate?
ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate has a molecular weight of 422.86 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 24560558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).