tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one

C52H65F8N12O9- — CID 159843234

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one
SMILESC.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.CCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)CO.CCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.O=c1ccc(C(F)(F)F)c[nH]1.[CH3-]
InChIInChI=1S/C20H19F4N5O2.C14H17FN4O2.C10H18N2O4.C6H4F3NO.CH4.CH3/c1-3-28(13(2)12-31-17-8-7-14(11-25-17)20(22,23)24)19(30)15-5-4-6-16(21)18(15)29-26-9-10-27-29;1-3-18(10(2)9-20)14(21)11-5-4-6-12(15)13(11)19-16-7-8-17-19;1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6;7-6(8,9)4-1-2-5(11)10-3-4;;/h4-11,13H,3,12H2,1-2H3;4-8,10,20H,3,9H2,1-2H3;1-6H3;1-3H,(H,10,11);1H4;1H3/q;;;;;-1/t13-;10-;;;;/m00..../s1
InChIKeyNOYMYEVAMJEGQL-XENNIITESA-N
MW1154.15 g/mol
LogP10.79
Rot. Bonds12

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 159843234) has the molecular formula C52H65F8N12O9- and a molecular weight of 1154.15 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID159843234
Molecular FormulaC52H65F8N12O9-
Molecular Weight1154.15 g/mol
Exact Mass1153.49
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one
SMILESC.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.CCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)CO.CCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.O=c1ccc(C(F)(F)F)c[nH]1.[CH3-]
InChIInChI=1S/C20H19F4N5O2.C14H17FN4O2.C10H18N2O4.C6H4F3NO.CH4.CH3/c1-3-28(13(2)12-31-17-8-7-14(11-25-17)20(22,23)24)19(30)15-5-4-6-16(21)18(15)29-26-9-10-27-29;1-3-18(10(2)9-20)14(21)11-5-4-6-12(15)13(11)19-16-7-8-17-19;1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6;7-6(8,9)4-1-2-5(11)10-3-4;;/h4-11,13H,3,12H2,1-2H3;4-8,10,20H,3,9H2,1-2H3;1-6H3;1-3H,(H,10,11);1H4;1H3/q;;;;;-1/t13-;10-;;;;/m00..../s1
InChIKeyNOYMYEVAMJEGQL-XENNIITESA-N
XLogP10.79
TPSA254.57 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.15
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one (CID 159843234) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one is C.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.CCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)CO.CCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.O=c1ccc(C(F)(F)F)c[nH]1.[CH3-].
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is NOYMYEVAMJEGQL-XENNIITESA-N. The full InChI is InChI=1S/C20H19F4N5O2.C14H17FN4O2.C10H18N2O4.C6H4F3NO.CH4.CH3/c1-3-28(13(2)12-31-17-8-7-14(11-25-17)20(22,23)24)19(30)15-5-4-6-16(21)18(15)29-26-9-10-27-29;1-3-18(10(2)9-20)14(21)11-5-4-6-12(15)13(11)19-16-7-8-17-19;1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6;7-6(8,9)4-1-2-5(11)10-3-4;;/h4-11,13H,3,12H2,1-2H3;4-8,10,20H,3,9H2,1-2H3;1-6H3;1-3H,(H,10,11);1H4;1H3/q;;;;;-1/t13-;10-;;;;/m00..../s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 1154.15 g/mol, XLogP of 10.79, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 159843234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).