1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea

C11H12F3N3O3 — CID 47384187

IUPAC1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea
SMILESCNC(=O)NNC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O3/c1-15-10(19)17-16-9(18)6-7-2-4-8(5-3-7)20-11(12,13)14/h2-5H,6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyMOEDTHVLHCVMIY-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.09
Rot. Bonds3

About 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea

1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea (PubChem CID 47384187) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea.

Molecular Properties

Compound Name1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea
PubChem CID47384187
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea
SMILESCNC(=O)NNC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O3/c1-15-10(19)17-16-9(18)6-7-2-4-8(5-3-7)20-11(12,13)14/h2-5H,6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyMOEDTHVLHCVMIY-UHFFFAOYSA-N
XLogP1.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
N-[(1R)-1-cyanopropyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95292371
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
N'-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxolane-2-carbohydrazide
CID 60556517
N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95284035
3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 103446982
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea?
The IUPAC name of 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea (CID 47384187) is 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea.
What is the SMILES notation for 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea?
The canonical SMILES for 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea is CNC(=O)NNC(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea?
The InChIKey is MOEDTHVLHCVMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-15-10(19)17-16-9(18)6-7-2-4-8(5-3-7)20-11(12,13)14/h2-5H,6H2,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea?
1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea has a molecular weight of 291.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea is sourced from PubChem (CID 47384187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).