tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

C35H33ClF3N3O4 — CID 54172629

IUPACtert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILESCCC(Oc1ccc(C)cc1)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)c(Cl)n23)c1
InChIInChI=1S/C35H33ClF3N3O4/c1-6-25(45-24-17-15-20(2)16-18-24)32(43)40-23-14-10-13-22(19-23)29-28(21-11-8-7-9-12-21)41-31-26(33(44)46-34(3,4)5)27(35(37,38)39)30(36)42(29)31/h7-19,25,41H,6H2,1-5H3,(H,40,43)
InChIKeyNZUCMLXUOYYMNN-UHFFFAOYSA-N
MW652.11 g/mol
LogP9.33
Rot. Bonds8

About tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate (PubChem CID 54172629) has the molecular formula C35H33ClF3N3O4 and a molecular weight of 652.11 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
PubChem CID54172629
Molecular FormulaC35H33ClF3N3O4
Molecular Weight652.11 g/mol
Exact Mass651.21
IUPAC Nametert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILESCCC(Oc1ccc(C)cc1)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)c(Cl)n23)c1
InChIInChI=1S/C35H33ClF3N3O4/c1-6-25(45-24-17-15-20(2)16-18-24)32(43)40-23-14-10-13-22(19-23)29-28(21-11-8-7-9-12-21)41-31-26(33(44)46-34(3,4)5)27(35(37,38)39)30(36)42(29)31/h7-19,25,41H,6H2,1-5H3,(H,40,43)
InChIKeyNZUCMLXUOYYMNN-UHFFFAOYSA-N
XLogP9.33
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.11
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The IUPAC name of 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) is tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is CCC(Oc1ccc(C)cc1)C(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3c(C(=O)OC(C)(C)C)c(C(F)(F)F)c(Cl)n23)c1.
What is the InChIKey of tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The InChIKey is NZUCMLXUOYYMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF3N3O4/c1-6-25(45-24-17-15-20(2)16-18-24)32(43)40-23-14-10-13-22(19-23)29-28(21-11-8-7-9-12-21)41-31-26(33(44)46-34(3,4)5)27(35(37,38)39)30(36)42(29)31/h7-19,25,41H,6H2,1-5H3,(H,40,43).
What are the key properties of tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate has a molecular weight of 652.11 g/mol, XLogP of 9.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-[3-[2-(4-methylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is sourced from PubChem (CID 54172629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).