methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate

C21H24FN3O3 — CID 113109215

IUPACmethyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)NCCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)17-3-2-4-19(15-17)24-11-13-25(14-12-24)21(27)23-10-9-16-5-7-18(22)8-6-16/h2-8,15H,9-14H2,1H3,(H,23,27)
InChIKeyKWVZZIRDINVLDK-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate

methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate (PubChem CID 113109215) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate
PubChem CID113109215
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namemethyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)NCCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)17-3-2-4-19(15-17)24-11-13-25(14-12-24)21(27)23-10-9-16-5-7-18(22)8-6-16/h2-8,15H,9-14H2,1H3,(H,23,27)
InChIKeyKWVZZIRDINVLDK-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
CID 113103909
4-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109182
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
N-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108891864
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221
4-(2,6-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109230
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
4-(3-acetylphenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110202
N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate (CID 113109215) is methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(C(=O)NCCc3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate?
The InChIKey is KWVZZIRDINVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-20(26)17-3-2-4-19(15-17)24-11-13-25(14-12-24)21(27)23-10-9-16-5-7-18(22)8-6-16/h2-8,15H,9-14H2,1H3,(H,23,27).
What are the key properties of methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate?
methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate has a molecular weight of 385.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113109215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).