1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea

C23H17F3N4O2 — CID 89211309

IUPAC1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea
SMILESN#Cc1ccc(CC(=NNC(=O)Nc2ccc(O)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4O2/c24-23(25,26)18-7-5-17(6-8-18)21(13-15-1-3-16(14-27)4-2-15)29-30-22(32)28-19-9-11-20(31)12-10-19/h1-12,31H,13H2,(H2,28,30,32)
InChIKeyCHDCURCXICXLLW-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.05
Rot. Bonds5

About 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea

1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea (PubChem CID 89211309) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea
PubChem CID89211309
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC Name1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea
SMILESN#Cc1ccc(CC(=NNC(=O)Nc2ccc(O)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4O2/c24-23(25,26)18-7-5-17(6-8-18)21(13-15-1-3-16(14-27)4-2-15)29-30-22(32)28-19-9-11-20(31)12-10-19/h1-12,31H,13H2,(H2,28,30,32)
InChIKeyCHDCURCXICXLLW-UHFFFAOYSA-N
XLogP5.05
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
2-(4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 14879849
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
N-(4-cyanophenyl)-3-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 90241335
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71496036
4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 141324914
1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134106595
1-[(E)-[2-(4-isocyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59438719
[4-(trifluoromethyl)phenyl]methyl N-(4-hydroxyphenyl)carbamate
CID 101044688
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea?
The IUPAC name of 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea (CID 89211309) is 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea is N#Cc1ccc(CC(=NNC(=O)Nc2ccc(O)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea?
The InChIKey is CHDCURCXICXLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c24-23(25,26)18-7-5-17(6-8-18)21(13-15-1-3-16(14-27)4-2-15)29-30-22(32)28-19-9-11-20(31)12-10-19/h1-12,31H,13H2,(H2,28,30,32).
What are the key properties of 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea?
1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea has a molecular weight of 438.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea is sourced from PubChem (CID 89211309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).