N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide

C21H24Br3F4N5O4 — CID 87640738

IUPACN-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(NC(=O)C(F)(F)F)C(Br)(Br)Br)[C@@](C)(F)C3)cc2)C(=O)O1
InChIInChI=1S/C21H24Br3F4N5O4/c1-12(34)29-9-15-10-32(18(36)37-15)14-5-3-13(4-6-14)31-7-8-33(19(2,25)11-31)16(20(22,23)24)30-17(35)21(26,27)28/h3-6,15-16H,7-11H2,1-2H3,(H,29,34)(H,30,35)/t15?,16?,19-/m1/s1
InChIKeyYPKPEDOCBUYKSG-LADRWXRNSA-N
MW726.16 g/mol
LogP3.80
Rot. Bonds6

About N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide

N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide (PubChem CID 87640738) has the molecular formula C21H24Br3F4N5O4 and a molecular weight of 726.16 g/mol. Its IUPAC name is N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide
PubChem CID87640738
Molecular FormulaC21H24Br3F4N5O4
Molecular Weight726.16 g/mol
Exact Mass722.93
IUPAC NameN-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(NC(=O)C(F)(F)F)C(Br)(Br)Br)[C@@](C)(F)C3)cc2)C(=O)O1
InChIInChI=1S/C21H24Br3F4N5O4/c1-12(34)29-9-15-10-32(18(36)37-15)14-5-3-13(4-6-14)31-7-8-33(19(2,25)11-31)16(20(22,23)24)30-17(35)21(26,27)28/h3-6,15-16H,7-11H2,1-2H3,(H,29,34)(H,30,35)/t15?,16?,19-/m1/s1
InChIKeyYPKPEDOCBUYKSG-LADRWXRNSA-N
XLogP3.80
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.16
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-[(3S)-4-(1-acetamido-2,2,2-trifluoroethyl)-3-fluoro-3-methylpiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68974769
N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-trichloroethyl]-2,2,2-trifluoroacetamide
CID 87640972
N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide
CID 87640992
N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87793255
N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69351174
N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide
CID 69345785
2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-tribromo-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87641726
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,4-dichloro-5-fluorobenzamide
CID 87640825
N-[[(5R)-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 151762391
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide (CID 87640738) is N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide is CC(=O)NCC1CN(c2ccc(N3CCN(C(NC(=O)C(F)(F)F)C(Br)(Br)Br)[C@@](C)(F)C3)cc2)C(=O)O1.
What is the InChIKey of N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is YPKPEDOCBUYKSG-LADRWXRNSA-N. The full InChI is InChI=1S/C21H24Br3F4N5O4/c1-12(34)29-9-15-10-32(18(36)37-15)14-5-3-13(4-6-14)31-7-8-33(19(2,25)11-31)16(20(22,23)24)30-17(35)21(26,27)28/h3-6,15-16H,7-11H2,1-2H3,(H,29,34)(H,30,35)/t15?,16?,19-/m1/s1.
What are the key properties of N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide?
N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 726.16 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoro-2-methylpiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87640738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).