tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate

C25H27F3N4O3 — CID 143493736

IUPACtert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2ccccc2C(F)(F)F)c(C(=O)OC(C)(C)C)n1C1=CC=CCC=C1
InChIInChI=1S/C25H27F3N4O3/c1-24(2,3)35-22(34)19-20(29-21(33)17-14-10-11-15-18(17)25(26,27)28)30-23(31(4)5)32(19)16-12-8-6-7-9-13-16/h6,8-15H,7H2,1-5H3,(H,29,33)
InChIKeyVKKPQVXOJRUPLX-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate

tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate (PubChem CID 143493736) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate
PubChem CID143493736
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Nametert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2ccccc2C(F)(F)F)c(C(=O)OC(C)(C)C)n1C1=CC=CCC=C1
InChIInChI=1S/C25H27F3N4O3/c1-24(2,3)35-22(34)19-20(29-21(33)17-14-10-11-15-18(17)25(26,27)28)30-23(31(4)5)32(19)16-12-8-6-7-9-13-16/h6,8-15H,7H2,1-5H3,(H,29,33)
InChIKeyVKKPQVXOJRUPLX-UHFFFAOYSA-N
XLogP5.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate?
The IUPAC name of tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate (CID 143493736) is tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate is CN(C)c1nc(NC(=O)c2ccccc2C(F)(F)F)c(C(=O)OC(C)(C)C)n1C1=CC=CCC=C1.
What is the InChIKey of tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate?
The InChIKey is VKKPQVXOJRUPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-24(2,3)35-22(34)19-20(29-21(33)17-14-10-11-15-18(17)25(26,27)28)30-23(31(4)5)32(19)16-12-8-6-7-9-13-16/h6,8-15H,7H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate?
tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohepta-1,3,6-trien-1-yl-2-(dimethylamino)-5-[[2-(trifluoromethyl)benzoyl]amino]imidazole-4-carboxylate is sourced from PubChem (CID 143493736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).