tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

C36H36F3N3O4 — CID 54135634

IUPACtert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)cn23)c1
InChIInChI=1S/C36H36F3N3O4/c1-7-27(45-28-17-16-21(2)18-22(28)3)33(43)40-25-15-11-14-24(19-25)31-30(23-12-9-8-10-13-23)41-32-29(34(44)46-35(4,5)6)26(20-42(31)32)36(37,38)39/h8-20,27,41H,7H2,1-6H3,(H,40,43)
InChIKeyFDYWUVJYOJKDMP-UHFFFAOYSA-N
MW631.70 g/mol
LogP8.99
Rot. Bonds8

About tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate (PubChem CID 54135634) has the molecular formula C36H36F3N3O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
PubChem CID54135634
Molecular FormulaC36H36F3N3O4
Molecular Weight631.70 g/mol
Exact Mass631.27
IUPAC Nametert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)cn23)c1
InChIInChI=1S/C36H36F3N3O4/c1-7-27(45-28-17-16-21(2)18-22(28)3)33(43)40-25-15-11-14-24(19-25)31-30(23-12-9-8-10-13-23)41-32-29(34(44)46-35(4,5)6)26(20-42(31)32)36(37,38)39/h8-20,27,41H,7H2,1-6H3,(H,40,43)
InChIKeyFDYWUVJYOJKDMP-UHFFFAOYSA-N
XLogP8.99
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-chloro-3-[3-[2-ethyl-2-(4-methylphenoxy)-3-oxoaziridin-1-yl]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
CID 22095239
tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
CID 54172629
ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
CID 20751227
(2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59066880
N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide
CID 54315289
[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
CID 54370722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The IUPAC name of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate (CID 54135634) is tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)cn23)c1.
What is the InChIKey of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The InChIKey is FDYWUVJYOJKDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O4/c1-7-27(45-28-17-16-21(2)18-22(28)3)33(43)40-25-15-11-14-24(19-25)31-30(23-12-9-8-10-13-23)41-32-29(34(44)46-35(4,5)6)26(20-42(31)32)36(37,38)39/h8-20,27,41H,7H2,1-6H3,(H,40,43).
What are the key properties of tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate has a molecular weight of 631.70 g/mol, XLogP of 8.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is sourced from PubChem (CID 54135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).