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

C19H20Br3F4N5O4 — CID 87641726

IUPAC2,2,2-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
SMILESO=CNC(N1CCN(c2ccc(N3CC(CNC(=O)C(F)(F)F)OC3=O)cc2)C[C@@H]1F)C(Br)(Br)Br
InChIInChI=1S/C19H20Br3F4N5O4/c20-18(21,22)15(28-10-32)30-6-5-29(9-14(30)23)11-1-3-12(4-2-11)31-8-13(35-17(31)34)7-27-16(33)19(24,25)26/h1-4,10,13-15H,5-9H2,(H,27,33)(H,28,32)/t13?,14-,15?/m1/s1
InChIKeyAGAOKHBHSPAYPV-SHARSMKWSA-N
MW698.10 g/mol
LogP3.02
Rot. Bonds7

About 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

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 (PubChem CID 87641726) has the molecular formula C19H20Br3F4N5O4 and a molecular weight of 698.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID87641726
Molecular FormulaC19H20Br3F4N5O4
Molecular Weight698.10 g/mol
Exact Mass694.90
IUPAC Name2,2,2-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
SMILESO=CNC(N1CCN(c2ccc(N3CC(CNC(=O)C(F)(F)F)OC3=O)cc2)C[C@@H]1F)C(Br)(Br)Br
InChIInChI=1S/C19H20Br3F4N5O4/c20-18(21,22)15(28-10-32)30-6-5-29(9-14(30)23)11-1-3-12(4-2-11)31-8-13(35-17(31)34)7-27-16(33)19(24,25)26/h1-4,10,13-15H,5-9H2,(H,27,33)(H,28,32)/t13?,14-,15?/m1/s1
InChIKeyAGAOKHBHSPAYPV-SHARSMKWSA-N
XLogP3.02
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.10
LogP ≤ 53.02
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[[3-[4-[(3S)-3-fluoro-4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87641261
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-[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-[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-[[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
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-[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
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-[[3-[4-(4-formylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987724
N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 22624084
N-[[3-[4-(2-fluoropiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67622782

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CNC(N1CCN(c2ccc(N3CC(CNC(=O)C(F)(F)F)OC3=O)cc2)C[C@@H]1F)C(Br)(Br)Br.
What is the InChIKey of 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?
The InChIKey is AGAOKHBHSPAYPV-SHARSMKWSA-N. The full InChI is InChI=1S/C19H20Br3F4N5O4/c20-18(21,22)15(28-10-32)30-6-5-29(9-14(30)23)11-1-3-12(4-2-11)31-8-13(35-17(31)34)7-27-16(33)19(24,25)26/h1-4,10,13-15H,5-9H2,(H,27,33)(H,28,32)/t13?,14-,15?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 698.10 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87641726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).