2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

C22H29Cl2FN4O5 — CID 143613151

IUPAC2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(CNC(=O)C(Cl)Cl)OC3=O)cc2F)CC1
InChIInChI=1S/C22H29Cl2FN4O5/c1-4-22(2,3)34-20(31)28-9-7-27(8-10-28)17-6-5-14(11-16(17)25)29-13-15(33-21(29)32)12-26-19(30)18(23)24/h5-6,11,15,18H,4,7-10,12-13H2,1-3H3,(H,26,30)
InChIKeyYSTCTCFCJCSDQT-UHFFFAOYSA-N
MW519.40 g/mol
LogP3.52
Rot. Bonds7

About 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 143613151) has the molecular formula C22H29Cl2FN4O5 and a molecular weight of 519.40 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID143613151
Molecular FormulaC22H29Cl2FN4O5
Molecular Weight519.40 g/mol
Exact Mass518.15
IUPAC Name2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(CNC(=O)C(Cl)Cl)OC3=O)cc2F)CC1
InChIInChI=1S/C22H29Cl2FN4O5/c1-4-22(2,3)34-20(31)28-9-7-27(8-10-28)17-6-5-14(11-16(17)25)29-13-15(33-21(29)32)12-26-19(30)18(23)24/h5-6,11,15,18H,4,7-10,12-13H2,1-3H3,(H,26,30)
InChIKeyYSTCTCFCJCSDQT-UHFFFAOYSA-N
XLogP3.52
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22141020
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
N-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 18619374
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
2,2-dichloro-N-[[3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68697560
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (CID 143613151) is 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is CCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(CNC(=O)C(Cl)Cl)OC3=O)cc2F)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is YSTCTCFCJCSDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2FN4O5/c1-4-22(2,3)34-20(31)28-9-7-27(8-10-28)17-6-5-14(11-16(17)25)29-13-15(33-21(29)32)12-26-19(30)18(23)24/h5-6,11,15,18H,4,7-10,12-13H2,1-3H3,(H,26,30).
What are the key properties of 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 519.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 143613151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).