ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate

C21H20F3N3O4 — CID 4908927

IUPACethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H20F3N3O4/c1-2-31-19(30)26-20(21(22,23)24)18(29)27(13-12-14-8-10-16(28)11-9-14)17(25-20)15-6-4-3-5-7-15/h3-11,28H,2,12-13H2,1H3,(H,26,30)
InChIKeyIJGMRIJUZOPFOM-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.23
Rot. Bonds6

About ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate

ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (PubChem CID 4908927) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
PubChem CID4908927
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Nameethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H20F3N3O4/c1-2-31-19(30)26-20(21(22,23)24)18(29)27(13-12-14-8-10-16(28)11-9-14)17(25-20)15-6-4-3-5-7-15/h3-11,28H,2,12-13H2,1H3,(H,26,30)
InChIKeyIJGMRIJUZOPFOM-UHFFFAOYSA-N
XLogP3.23
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 4901739
5-Hydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2-phenyl-5-(trifluoromethyl)imidazol-4-one
CID 4901864
N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4905877
ethyl (1-(2-methoxybenzyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl)carbamate
CID 4906657
N-(1-(4-methoxybenzyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl)acetamide
CID 4909474
ethyl {1-[2-(2-methoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl}carbamate
CID 4909707
N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4975370
ethyl 1-(4-methoxybenzyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-ylcarbamate
CID 16764167
N-[1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]-2,2-dimethylpropanamide
CID 17344487
ethyl N-[(4R)-1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 28464526
ethyl N-[(4S)-1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 28464529
ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 29033771

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (CID 4908927) is ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate is CCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)cc2)C1=O.
What is the InChIKey of ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The InChIKey is IJGMRIJUZOPFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-2-31-19(30)26-20(21(22,23)24)18(29)27(13-12-14-8-10-16(28)11-9-14)17(25-20)15-6-4-3-5-7-15/h3-11,28H,2,12-13H2,1H3,(H,26,30).
What are the key properties of ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate has a molecular weight of 435.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate is sourced from PubChem (CID 4908927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).