methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate

C20H20F2N2O3 — CID 46035850

IUPACmethyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(F)cc3F)C(=O)C2C)cc1
InChIInChI=1S/C20H20F2N2O3/c1-13-19(25)24(18-8-7-16(21)11-17(18)22)10-9-23(13)12-14-3-5-15(6-4-14)20(26)27-2/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyRYYVVUDXSIRIQB-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.99
Rot. Bonds4

About methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate

methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate (PubChem CID 46035850) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
PubChem CID46035850
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Namemethyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(F)cc3F)C(=O)C2C)cc1
InChIInChI=1S/C20H20F2N2O3/c1-13-19(25)24(18-8-7-16(21)11-17(18)22)10-9-23(13)12-14-3-5-15(6-4-14)20(26)27-2/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyRYYVVUDXSIRIQB-UHFFFAOYSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2211563
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
4-[(4-Phenyl-piperazin-1-ylimino)-methyl]-benzoic acid methyl ester
CID 5392842
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
4-[2-(4-o-Tolyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 605044
1-Phenyl-4-{3-[(2,2,3,3-tetrafluoropropoxy)methyl]benzoyl}piperazine
CID 2165934
Ethyl 4-(3-{[4-(ethoxycarbonyl)phenyl]amino}-5-(4-fluorophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-YL)benzoate
CID 4027768
Dimethyl 5-[({1-[(4-fluorophenyl)carbonyl]-3-oxopiperazin-2-yl}acetyl)amino]benzene-1,3-dicarboxylate
CID 3969534
Methyl 4-[(4-fluorophenyl)carbamoyl]benzoate
CID 7733132
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349
2-{2-[4-(2-Methyl-benzoylamino)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 651058
Methyl 2-[[2-[4-[(4-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate
CID 651323

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate (CID 46035850) is methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(c3ccc(F)cc3F)C(=O)C2C)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The InChIKey is RYYVVUDXSIRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-13-19(25)24(18-8-7-16(21)11-17(18)22)10-9-23(13)12-14-3-5-15(6-4-14)20(26)27-2/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate has a molecular weight of 374.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 46035850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).