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

C20H18F3N3O4 — CID 4975370

IUPACN-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
SMILESCC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C20H18F3N3O4/c1-12(27)24-19(20(21,22)23)18(30)26(17(25-19)14-5-3-2-4-6-14)10-9-13-7-8-15(28)16(29)11-13/h2-8,11,28-29H,9-10H2,1H3,(H,24,27)
InChIKeyJUIZVCFNSMISOC-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.32
Rot. Bonds5

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

N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide (PubChem CID 4975370) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
PubChem CID4975370
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC NameN-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
SMILESCC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C20H18F3N3O4/c1-12(27)24-19(20(21,22)23)18(30)26(17(25-19)14-5-3-2-4-6-14)10-9-13-7-8-15(28)16(29)11-13/h2-8,11,28-29H,9-10H2,1H3,(H,24,27)
InChIKeyJUIZVCFNSMISOC-UHFFFAOYSA-N
XLogP2.32
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 4901739
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-dimethoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl}cyclopropanecarboxamide
CID 16415374
N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl}acetamide
CID 16764285
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
N-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]cyclopropanecarboxamide
CID 28464691
N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]cyclopropanecarboxamide
CID 51505670
7-[(3,4-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865058
6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-2-methyl-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one
CID 124033909

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide?
The IUPAC name of N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide (CID 4975370) is N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide?
The canonical SMILES for N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide is CC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccc(O)c(O)c2)C1=O.
What is the InChIKey of N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide?
The InChIKey is JUIZVCFNSMISOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-12(27)24-19(20(21,22)23)18(30)26(17(25-19)14-5-3-2-4-6-14)10-9-13-7-8-15(28)16(29)11-13/h2-8,11,28-29H,9-10H2,1H3,(H,24,27).
What are the key properties of N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide?
N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide has a molecular weight of 421.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide is sourced from PubChem (CID 4975370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).