tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane

C27H32F3N3O2 — CID 163393827

IUPACtert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane
SMILESC=Cc1ccc(-c2cn(C)cn2)c(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1.CC
InChIInChI=1S/C25H26F3N3O2.C2H6/c1-6-17-9-12-20(21-15-30(5)16-29-21)22(13-17)31(23(32)33-24(2,3)4)14-18-7-10-19(11-8-18)25(26,27)28;1-2/h6-13,15-16H,1,14H2,2-5H3;1-2H3
InChIKeyUEPZOCXEQYUUCB-UHFFFAOYSA-N
MW487.57 g/mol
LogP7.72
Rot. Bonds5

About tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane

tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane (PubChem CID 163393827) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane
PubChem CID163393827
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Nametert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane
SMILESC=Cc1ccc(-c2cn(C)cn2)c(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1.CC
InChIInChI=1S/C25H26F3N3O2.C2H6/c1-6-17-9-12-20(21-15-30(5)16-29-21)22(13-17)31(23(32)33-24(2,3)4)14-18-7-10-19(11-8-18)25(26,27)28;1-2/h6-13,15-16H,1,14H2,2-5H3;1-2H3
InChIKeyUEPZOCXEQYUUCB-UHFFFAOYSA-N
XLogP7.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 163393583
tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane
CID 164595979
tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 176890472
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 71096358
2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde
CID 163393345
tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
CID 68705994
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393605
acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene
CID 163393880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane (CID 163393827) is tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane is C=Cc1ccc(-c2cn(C)cn2)c(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1.CC.
What is the InChIKey of tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane?
The InChIKey is UEPZOCXEQYUUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2.C2H6/c1-6-17-9-12-20(21-15-30(5)16-29-21)22(13-17)31(23(32)33-24(2,3)4)14-18-7-10-19(11-8-18)25(26,27)28;1-2/h6-13,15-16H,1,14H2,2-5H3;1-2H3.
What are the key properties of tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane?
tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane has a molecular weight of 487.57 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 163393827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).