ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate

C20H24F3N3O2 — CID 140907803

IUPACethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cc(C(F)(F)F)ccc2Cn2ccnc2N)CC1
InChIInChI=1S/C20H24F3N3O2/c1-2-28-18(27)14-5-3-13(4-6-14)17-11-16(20(21,22)23)8-7-15(17)12-26-10-9-25-19(26)24/h7-11,13-14H,2-6,12H2,1H3,(H2,24,25)
InChIKeyNFHHAGGBAUEIEW-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.37
Rot. Bonds5

About ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate

ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 140907803) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
PubChem CID140907803
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cc(C(F)(F)F)ccc2Cn2ccnc2N)CC1
InChIInChI=1S/C20H24F3N3O2/c1-2-28-18(27)14-5-3-13(4-6-14)17-11-16(20(21,22)23)8-7-15(17)12-26-10-9-25-19(26)24/h7-11,13-14H,2-6,12H2,1H3,(H2,24,25)
InChIKeyNFHHAGGBAUEIEW-UHFFFAOYSA-N
XLogP4.37
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate 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 ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate (CID 140907803) is ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2cc(C(F)(F)F)ccc2Cn2ccnc2N)CC1.
What is the InChIKey of ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is NFHHAGGBAUEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-2-28-18(27)14-5-3-13(4-6-14)17-11-16(20(21,22)23)8-7-15(17)12-26-10-9-25-19(26)24/h7-11,13-14H,2-6,12H2,1H3,(H2,24,25).
What are the key properties of ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140907803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).