ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C20H27F2N5O5 — CID 143999408

IUPACethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCOC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H27F2N5O5/c1-3-31-19(29)24-10-14-12-27(20(30)32-14)13-8-15(21)18(16(22)9-13)26-6-4-25(5-7-26)17(28)11-23-2/h8-9,14,23H,3-7,10-12H2,1-2H3,(H,24,29)
InChIKeyWFCGMMFDYNQAQD-UHFFFAOYSA-N
MW455.46 g/mol
LogP0.90
Rot. Bonds7

About ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 143999408) has the molecular formula C20H27F2N5O5 and a molecular weight of 455.46 g/mol. Its IUPAC name is ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID143999408
Molecular FormulaC20H27F2N5O5
Molecular Weight455.46 g/mol
Exact Mass455.20
IUPAC Nameethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCOC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H27F2N5O5/c1-3-31-19(29)24-10-14-12-27(20(30)32-14)13-8-15(21)18(16(22)9-13)26-6-4-25(5-7-26)17(28)11-23-2/h8-9,14,23H,3-7,10-12H2,1-2H3,(H,24,29)
InChIKeyWFCGMMFDYNQAQD-UHFFFAOYSA-N
XLogP0.90
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 143999526
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(1,2-oxazole-5-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428526
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626
methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999458
N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;pyridine-3-carbaldehyde
CID 143999412
3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one
CID 143999520
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459524
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-[(2-hydroxyacetyl)amino]acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459616

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 143999408) is ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CCOC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is WFCGMMFDYNQAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O5/c1-3-31-19(29)24-10-14-12-27(20(30)32-14)13-8-15(21)18(16(22)9-13)26-6-4-25(5-7-26)17(28)11-23-2/h8-9,14,23H,3-7,10-12H2,1-2H3,(H,24,29).
What are the key properties of ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 455.46 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 143999408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).