ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate

C18H21F3N4O3 — CID 118535051

IUPACethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccnc1C(CC)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O3/c1-3-14(16-22-9-10-25(16)11-15(26)28-4-2)24-17(27)23-13-7-5-12(6-8-13)18(19,20)21/h5-10,14H,3-4,11H2,1-2H3,(H2,23,24,27)
InChIKeyLPRUSOOXZXJNDG-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.74
Rot. Bonds7

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

ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate (PubChem CID 118535051) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
PubChem CID118535051
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Nameethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccnc1C(CC)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O3/c1-3-14(16-22-9-10-25(16)11-15(26)28-4-2)24-17(27)23-13-7-5-12(6-8-13)18(19,20)21/h5-10,14H,3-4,11H2,1-2H3,(H2,23,24,27)
InChIKeyLPRUSOOXZXJNDG-UHFFFAOYSA-N
XLogP3.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate (CID 118535051) is ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate is CCOC(=O)Cn1ccnc1C(CC)NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
The InChIKey is LPRUSOOXZXJNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-3-14(16-22-9-10-25(16)11-15(26)28-4-2)24-17(27)23-13-7-5-12(6-8-13)18(19,20)21/h5-10,14H,3-4,11H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate?
ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate has a molecular weight of 398.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate is sourced from PubChem (CID 118535051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).