ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate

C21H20F3N3O5 — CID 4901739

IUPACethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C21H20F3N3O5/c1-2-32-19(31)26-20(21(22,23)24)18(30)27(17(25-20)14-6-4-3-5-7-14)11-10-13-8-9-15(28)16(29)12-13/h3-9,12,28-29H,2,10-11H2,1H3,(H,26,31)
InChIKeySCDIHSFNYFPFCB-UHFFFAOYSA-N
MW451.40 g/mol
LogP2.93
Rot. Bonds6

About ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate

ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (PubChem CID 4901739) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
PubChem CID4901739
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Nameethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C21H20F3N3O5/c1-2-32-19(31)26-20(21(22,23)24)18(30)27(17(25-20)14-6-4-3-5-7-14)11-10-13-8-9-15(28)16(29)12-13/h3-9,12,28-29H,2,10-11H2,1H3,(H,26,31)
InChIKeySCDIHSFNYFPFCB-UHFFFAOYSA-N
XLogP2.93
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4-Dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one
CID 4903461
N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4905877
ethyl N-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 4908927
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-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl}acetamide
CID 16764285
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
N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 28464680
N-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 28464681

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (CID 4901739) is ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-(3,4-dihydroxyphenyl)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)c(O)c2)C1=O.
What is the InChIKey of ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The InChIKey is SCDIHSFNYFPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-2-32-19(31)26-20(21(22,23)24)18(30)27(17(25-20)14-6-4-3-5-7-14)11-10-13-8-9-15(28)16(29)12-13/h3-9,12,28-29H,2,10-11H2,1H3,(H,26,31).
What are the key properties of ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate has a molecular weight of 451.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate is sourced from PubChem (CID 4901739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).