methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C25H27F2N5O6 — CID 91614211

IUPACmethyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H27F2N5O6/c1-37-24(35)29-13-18-15-32(25(36)38-18)17-11-19(26)22(20(27)12-17)31-9-7-30(8-10-31)21(33)14-28-23(34)16-5-3-2-4-6-16/h2-6,11-12,18H,7-10,13-15H2,1H3,(H,28,34)(H,29,35)
InChIKeyFUWCOKRYYJWIOV-UHFFFAOYSA-N
MW531.52 g/mol
LogP1.72
Rot. Bonds7

About methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 91614211) has the molecular formula C25H27F2N5O6 and a molecular weight of 531.52 g/mol. Its IUPAC name is methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID91614211
Molecular FormulaC25H27F2N5O6
Molecular Weight531.52 g/mol
Exact Mass531.19
IUPAC Namemethyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H27F2N5O6/c1-37-24(35)29-13-18-15-32(25(36)38-18)17-11-19(26)22(20(27)12-17)31-9-7-30(8-10-31)21(33)14-28-23(34)16-5-3-2-4-6-16/h2-6,11-12,18H,7-10,13-15H2,1H3,(H,28,34)(H,29,35)
InChIKeyFUWCOKRYYJWIOV-UHFFFAOYSA-N
XLogP1.72
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 51.72
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

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-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428622
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
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
methyl N-[[(5S)-3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 90455665
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459503
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
methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 74962418
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459474
N-[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 143999356
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 methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 91614211) is methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is FUWCOKRYYJWIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O6/c1-37-24(35)29-13-18-15-32(25(36)38-18)17-11-19(26)22(20(27)12-17)31-9-7-30(8-10-31)21(33)14-28-23(34)16-5-3-2-4-6-16/h2-6,11-12,18H,7-10,13-15H2,1H3,(H,28,34)(H,29,35).
What are the key properties of methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 531.52 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 91614211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).