1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea

C14H15F3N4O2 — CID 162238125

IUPAC1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea
SMILESO=C(NCCCn1ccnc1)NC1=CC(C(F)(F)F)=CCC1=O
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)10-2-3-12(22)11(8-10)20-13(23)19-4-1-6-21-7-5-18-9-21/h2,5,7-9H,1,3-4,6H2,(H2,19,20,23)
InChIKeyZWIJZUIALMVOSG-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.92
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea

1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea (PubChem CID 162238125) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea
PubChem CID162238125
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea
SMILESO=C(NCCCn1ccnc1)NC1=CC(C(F)(F)F)=CCC1=O
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)10-2-3-12(22)11(8-10)20-13(23)19-4-1-6-21-7-5-18-9-21/h2,5,7-9H,1,3-4,6H2,(H2,19,20,23)
InChIKeyZWIJZUIALMVOSG-UHFFFAOYSA-N
XLogP1.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea (CID 162238125) is 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea is O=C(NCCCn1ccnc1)NC1=CC(C(F)(F)F)=CCC1=O.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea?
The InChIKey is ZWIJZUIALMVOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c15-14(16,17)10-2-3-12(22)11(8-10)20-13(23)19-4-1-6-21-7-5-18-9-21/h2,5,7-9H,1,3-4,6H2,(H2,19,20,23).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea?
1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea has a molecular weight of 328.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]urea is sourced from PubChem (CID 162238125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).