tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid

C20H29F3N6O4 — CID 170167700

IUPACtert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid
SMILESCCC(/C=N/OCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H29F3N6O4/c1-5-15(29(18(31)32)19(2,3)4)12-26-33-13-16(30)27-6-8-28(9-7-27)17-24-10-14(11-25-17)20(21,22)23/h10-12,15H,5-9,13H2,1-4H3,(H,31,32)/b26-12+
InChIKeyBSNPXOLLNJOSCD-RPPGKUMJSA-N
MW474.48 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid

tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid (PubChem CID 170167700) has the molecular formula C20H29F3N6O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid
PubChem CID170167700
Molecular FormulaC20H29F3N6O4
Molecular Weight474.48 g/mol
Exact Mass474.22
IUPAC Nametert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid
SMILESCCC(/C=N/OCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H29F3N6O4/c1-5-15(29(18(31)32)19(2,3)4)12-26-33-13-16(30)27-6-8-28(9-7-27)17-24-10-14(11-25-17)20(21,22)23/h10-12,15H,5-9,13H2,1-4H3,(H,31,32)/b26-12+
InChIKeyBSNPXOLLNJOSCD-RPPGKUMJSA-N
XLogP2.70
TPSA111.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid
CID 174218118
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid
CID 174219147
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one;hydrochloride
CID 171493025
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218844
[3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171493249
(2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
CID 42544659
tert-butyl-[1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl]methoxy]propan-2-yl]carbamic acid
CID 175564612
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493584

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid (CID 170167700) is tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid is CCC(/C=N/OCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid?
The InChIKey is BSNPXOLLNJOSCD-RPPGKUMJSA-N. The full InChI is InChI=1S/C20H29F3N6O4/c1-5-15(29(18(31)32)19(2,3)4)12-26-33-13-16(30)27-6-8-28(9-7-27)17-24-10-14(11-25-17)20(21,22)23/h10-12,15H,5-9,13H2,1-4H3,(H,31,32)/b26-12+.
What are the key properties of tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid?
tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid has a molecular weight of 474.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid is sourced from PubChem (CID 170167700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).