1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea

C17H13F3N4O3 — CID 91023281

IUPAC1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(O)cc1O)Nc1cc(-n2ccnc2)ccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O3/c18-17(19,20)12-3-1-10(24-6-5-21-9-24)7-14(12)23-16(27)22-13-4-2-11(25)8-15(13)26/h1-9,25-26H,(H2,22,23,27)
InChIKeyBSKUEKUDYWRIGC-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.95
Rot. Bonds3

About 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea

1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea (PubChem CID 91023281) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea
PubChem CID91023281
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(O)cc1O)Nc1cc(-n2ccnc2)ccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O3/c18-17(19,20)12-3-1-10(24-6-5-21-9-24)7-14(12)23-16(27)22-13-4-2-11(25)8-15(13)26/h1-9,25-26H,(H2,22,23,27)
InChIKeyBSKUEKUDYWRIGC-UHFFFAOYSA-N
XLogP3.95
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea (CID 91023281) is 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(O)cc1O)Nc1cc(-n2ccnc2)ccc1C(F)(F)F.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea?
The InChIKey is BSKUEKUDYWRIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c18-17(19,20)12-3-1-10(24-6-5-21-9-24)7-14(12)23-16(27)22-13-4-2-11(25)8-15(13)26/h1-9,25-26H,(H2,22,23,27).
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea?
1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea has a molecular weight of 378.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-[5-imidazol-1-yl-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91023281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).