(1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea

C20H13F6N5O2 — CID 110191256

IUPAC(1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN#CCN1C/C(=N\C(=O)Nc2ccccc2C(F)(F)F)N(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C20H13F6N5O2/c21-19(22,23)12-5-1-3-7-14(12)28-17(32)29-16-11-30(10-9-27)18(33)31(16)15-8-4-2-6-13(15)20(24,25)26/h1-8H,10-11H2,(H,28,32)/b29-16+
InChIKeyVMCLLLLSUDLQLC-MUFRIFMGSA-N
MW469.35 g/mol
LogP5.12
Rot. Bonds3

About (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea

(1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 110191256) has the molecular formula C20H13F6N5O2 and a molecular weight of 469.35 g/mol. Its IUPAC name is (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name(1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID110191256
Molecular FormulaC20H13F6N5O2
Molecular Weight469.35 g/mol
Exact Mass469.10
IUPAC Name(1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN#CCN1C/C(=N\C(=O)Nc2ccccc2C(F)(F)F)N(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C20H13F6N5O2/c21-19(22,23)12-5-1-3-7-14(12)28-17(32)29-16-11-30(10-9-27)18(33)31(16)15-8-4-2-6-13(15)20(24,25)26/h1-8H,10-11H2,(H,28,32)/b29-16+
InChIKeyVMCLLLLSUDLQLC-MUFRIFMGSA-N
XLogP5.12
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
CID 3539106
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-[3-(2-fluorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile
CID 110185703
2-(cyanomethylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96694920
2-(2-oxobenzo[cd]indol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 989246
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209458
3-(2,3-dihydroindol-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109034854
2-[1-cyanopropan-2-yl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78889854
1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
CID 60609345
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea (CID 110191256) is (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea is N#CCN1C/C(=N\C(=O)Nc2ccccc2C(F)(F)F)N(c2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VMCLLLLSUDLQLC-MUFRIFMGSA-N. The full InChI is InChI=1S/C20H13F6N5O2/c21-19(22,23)12-5-1-3-7-14(12)28-17(32)29-16-11-30(10-9-27)18(33)31(16)15-8-4-2-6-13(15)20(24,25)26/h1-8H,10-11H2,(H,28,32)/b29-16+.
What are the key properties of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea?
(1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 469.35 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-(cyanomethyl)-2-oxo-3-[2-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 110191256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).