tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate

C21H27F3N4O3 — CID 123821993

IUPACtert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
SMILESCC(C)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H27F3N4O3/c1-13(2)17(18-25-10-11-28(18)12-16(29)31-20(3,4)5)27-19(30)26-15-8-6-14(7-9-15)21(22,23)24/h6-11,13,17H,12H2,1-5H3,(H2,26,27,30)
InChIKeyYPYSFUGDPOLMIJ-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate

tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate (PubChem CID 123821993) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
PubChem CID123821993
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Nametert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
SMILESCC(C)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H27F3N4O3/c1-13(2)17(18-25-10-11-28(18)12-16(29)31-20(3,4)5)27-19(30)26-15-8-6-14(7-9-15)21(22,23)24/h6-11,13,17H,12H2,1-5H3,(H2,26,27,30)
InChIKeyYPYSFUGDPOLMIJ-UHFFFAOYSA-N
XLogP4.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate (CID 123821993) is tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate is CC(C)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
The InChIKey is YPYSFUGDPOLMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-13(2)17(18-25-10-11-28(18)12-16(29)31-20(3,4)5)27-19(30)26-15-8-6-14(7-9-15)21(22,23)24/h6-11,13,17H,12H2,1-5H3,(H2,26,27,30).
What are the key properties of tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate has a molecular weight of 440.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate is sourced from PubChem (CID 123821993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).