tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C35H46F3N7O7 — CID 177043693

IUPACtert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.COc1ncc(-c2ccc(CN/C=C(/NC(=O)Nc3cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c3)ON)cc2)c(C)n1
InChIInChI=1S/C33H40F3N7O7.C2H6/c1-19-25(17-39-28(40-19)47-8)21-11-9-20(10-12-21)16-38-18-26(50-37)42-27(44)41-23-13-22(33(34,35)36)14-24(15-23)43(29(45)48-31(2,3)4)30(46)49-32(5,6)7;1-2/h9-15,17-18,38H,16,37H2,1-8H3,(H2,41,42,44);1-2H3/b26-18-;
InChIKeyJVEJQNMUJOTJOV-ZVOSEVRTSA-N
MW733.79 g/mol
LogP7.78
Rot. Bonds9

About tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 177043693) has the molecular formula C35H46F3N7O7 and a molecular weight of 733.79 g/mol. Its IUPAC name is tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID177043693
Molecular FormulaC35H46F3N7O7
Molecular Weight733.79 g/mol
Exact Mass733.34
IUPAC Nametert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.COc1ncc(-c2ccc(CN/C=C(/NC(=O)Nc3cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c3)ON)cc2)c(C)n1
InChIInChI=1S/C33H40F3N7O7.C2H6/c1-19-25(17-39-28(40-19)47-8)21-11-9-20(10-12-21)16-38-18-26(50-37)42-27(44)41-23-13-22(33(34,35)36)14-24(15-23)43(29(45)48-31(2,3)4)30(46)49-32(5,6)7;1-2/h9-15,17-18,38H,16,37H2,1-8H3,(H2,41,42,44);1-2H3/b26-18-;
InChIKeyJVEJQNMUJOTJOV-ZVOSEVRTSA-N
XLogP7.78
TPSA179.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.79
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane with MolForge

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Related Compounds

1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane
CID 170599892
1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170397996
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 100801872
N-(2-methoxypyrimidin-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122301631
7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 156785628
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 53152267
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080240
tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 155758538
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
CID 11168394
ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 10434244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 177043693) is tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is CC.COc1ncc(-c2ccc(CN/C=C(/NC(=O)Nc3cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c3)ON)cc2)c(C)n1.
What is the InChIKey of tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is JVEJQNMUJOTJOV-ZVOSEVRTSA-N. The full InChI is InChI=1S/C33H40F3N7O7.C2H6/c1-19-25(17-39-28(40-19)47-8)21-11-9-20(10-12-21)16-38-18-26(50-37)42-27(44)41-23-13-22(33(34,35)36)14-24(15-23)43(29(45)48-31(2,3)4)30(46)49-32(5,6)7;1-2/h9-15,17-18,38H,16,37H2,1-8H3,(H2,41,42,44);1-2H3/b26-18-;.
What are the key properties of tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 733.79 g/mol, XLogP of 7.78, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 177043693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).