2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate

C19H20FN4O4- — CID 18433510

IUPAC2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC(C)(c1ccc(C#N)c(F)c1)c1cncn1CC(=O)[O-]
InChIInChI=1S/C19H21FN4O4/c1-18(2,3)28-17(27)23-19(4,13-6-5-12(8-21)14(20)7-13)15-9-22-11-24(15)10-16(25)26/h5-7,9,11H,10H2,1-4H3,(H,23,27)(H,25,26)/p-1
InChIKeyJHRWXISRUHKJPY-UHFFFAOYSA-M
MW387.39 g/mol
LogP1.43
Rot. Bonds5

About 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate

2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate (PubChem CID 18433510) has the molecular formula C19H20FN4O4- and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Name2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
PubChem CID18433510
Molecular FormulaC19H20FN4O4-
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC(C)(c1ccc(C#N)c(F)c1)c1cncn1CC(=O)[O-]
InChIInChI=1S/C19H21FN4O4/c1-18(2,3)28-17(27)23-19(4,13-6-5-12(8-21)14(20)7-13)15-9-22-11-24(15)10-16(25)26/h5-7,9,11H,10H2,1-4H3,(H,23,27)(H,25,26)/p-1
InChIKeyJHRWXISRUHKJPY-UHFFFAOYSA-M
XLogP1.43
TPSA120.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate
CID 114706880
4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride
CID 18533196
tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate
CID 114702676
[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate
CID 59116559
tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate
CID 114703715
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 11750727
4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile
CID 18629461
4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride
CID 18629453
tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 70693139
tert-butyl N-[1-[3-(3-fluoro-4-methylphenyl)imidazol-4-yl]-2-methylpropan-2-yl]carbamate
CID 112754022
(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide
CID 164675315

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate?
The IUPAC name of 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate (CID 18433510) is 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate.
What is the SMILES notation for 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate?
The canonical SMILES for 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate is CC(C)(C)OC(=O)NC(C)(c1ccc(C#N)c(F)c1)c1cncn1CC(=O)[O-].
What is the InChIKey of 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate?
The InChIKey is JHRWXISRUHKJPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21FN4O4/c1-18(2,3)28-17(27)23-19(4,13-6-5-12(8-21)14(20)7-13)15-9-22-11-24(15)10-16(25)26/h5-7,9,11H,10H2,1-4H3,(H,23,27)(H,25,26)/p-1.
What are the key properties of 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate?
2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate has a molecular weight of 387.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate is sourced from PubChem (CID 18433510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).