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

C25H26F3N3O2 — CID 163393583

IUPACtert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESC=Cc1ccc(-c2cn(C)cn2)c(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H26F3N3O2/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/h6-13,15-16H,1,14H2,2-5H3
InChIKeyCDOLXKQUOSAACI-UHFFFAOYSA-N
MW457.50 g/mol
LogP6.69
Rot. Bonds5

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

tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 163393583) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID163393583
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nametert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESC=Cc1ccc(-c2cn(C)cn2)c(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H26F3N3O2/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/h6-13,15-16H,1,14H2,2-5H3
InChIKeyCDOLXKQUOSAACI-UHFFFAOYSA-N
XLogP6.69
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 163393583) is tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is C=Cc1ccc(-c2cn(C)cn2)c(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is CDOLXKQUOSAACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/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/h6-13,15-16H,1,14H2,2-5H3.
What are the key properties of tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 457.50 g/mol, XLogP of 6.69, 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 is sourced from PubChem (CID 163393583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).