methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate

C21H22ClF2N3O3 — CID 55487876

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H22ClF2N3O3/c1-30-21(29)20(15-4-2-3-5-16(15)22)27-10-8-26(9-11-27)13-19(28)25-14-6-7-17(23)18(24)12-14/h2-7,12,20H,8-11,13H2,1H3,(H,25,28)
InChIKeyIUKAVBPGJIDBRJ-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate (PubChem CID 55487876) has the molecular formula C21H22ClF2N3O3 and a molecular weight of 437.87 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
PubChem CID55487876
Molecular FormulaC21H22ClF2N3O3
Molecular Weight437.87 g/mol
Exact Mass437.13
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H22ClF2N3O3/c1-30-21(29)20(15-4-2-3-5-16(15)22)27-10-8-26(9-11-27)13-19(28)25-14-6-7-17(23)18(24)12-14/h2-7,12,20H,8-11,13H2,1H3,(H,25,28)
InChIKeyIUKAVBPGJIDBRJ-UHFFFAOYSA-N
XLogP3.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254383
methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 46687858
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254392
3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 30739246
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113
N-(3,4-difluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 29325843
methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
CID 43049776
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 9306767
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 46571540
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218
N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3235735
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate (CID 55487876) is methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate?
The InChIKey is IUKAVBPGJIDBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3/c1-30-21(29)20(15-4-2-3-5-16(15)22)27-10-8-26(9-11-27)13-19(28)25-14-6-7-17(23)18(24)12-14/h2-7,12,20H,8-11,13H2,1H3,(H,25,28).
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate has a molecular weight of 437.87 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 55487876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).