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

C21H27F4N5O4 — CID 68974769

IUPACN-[[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
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(NC(C)=O)C(F)(F)F)[C@@](C)(F)C3)cc2)C(=O)O1
InChIInChI=1S/C21H27F4N5O4/c1-13(31)26-10-17-11-29(19(33)34-17)16-6-4-15(5-7-16)28-8-9-30(20(3,22)12-28)18(21(23,24)25)27-14(2)32/h4-7,17-18H,8-12H2,1-3H3,(H,26,31)(H,27,32)/t17?,18?,20-/m1/s1
InChIKeyHIASMRPLDQJIBL-AFMYVXGZSA-N
MW489.47 g/mol
LogP1.98
Rot. Bonds6

About 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

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 (PubChem CID 68974769) has the molecular formula C21H27F4N5O4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID68974769
Molecular FormulaC21H27F4N5O4
Molecular Weight489.47 g/mol
Exact Mass489.20
IUPAC NameN-[[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
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(NC(C)=O)C(F)(F)F)[C@@](C)(F)C3)cc2)C(=O)O1
InChIInChI=1S/C21H27F4N5O4/c1-13(31)26-10-17-11-29(19(33)34-17)16-6-4-15(5-7-16)28-8-9-30(20(3,22)12-28)18(21(23,24)25)27-14(2)32/h4-7,17-18H,8-12H2,1-3H3,(H,26,31)(H,27,32)/t17?,18?,20-/m1/s1
InChIKeyHIASMRPLDQJIBL-AFMYVXGZSA-N
XLogP1.98
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 51.98
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': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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-[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-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
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-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
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-[[3-[4-(4-formylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987724
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
N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75095689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCC1CN(c2ccc(N3CCN(C(NC(C)=O)C(F)(F)F)[C@@](C)(F)C3)cc2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is HIASMRPLDQJIBL-AFMYVXGZSA-N. The full InChI is InChI=1S/C21H27F4N5O4/c1-13(31)26-10-17-11-29(19(33)34-17)16-6-4-15(5-7-16)28-8-9-30(20(3,22)12-28)18(21(23,24)25)27-14(2)32/h4-7,17-18H,8-12H2,1-3H3,(H,26,31)(H,27,32)/t17?,18?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68974769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).