1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C14H16F3N5O2 — CID 47491789

IUPAC1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCCCCn1ccnc1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)10-7-11(12(23)20-8-10)21-13(24)19-3-1-2-5-22-6-4-18-9-22/h4,6-9H,1-3,5H2,(H,20,23)(H2,19,21,24)
InChIKeyBOQIQUAVWLOUEM-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.19
Rot. Bonds6

About 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47491789) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47491789
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCCCCn1ccnc1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)10-7-11(12(23)20-8-10)21-13(24)19-3-1-2-5-22-6-4-18-9-22/h4,6-9H,1-3,5H2,(H,20,23)(H2,19,21,24)
InChIKeyBOQIQUAVWLOUEM-UHFFFAOYSA-N
XLogP2.19
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47491789) is 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is O=C(NCCCCn1ccnc1)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is BOQIQUAVWLOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c15-14(16,17)10-7-11(12(23)20-8-10)21-13(24)19-3-1-2-5-22-6-4-18-9-22/h4,6-9H,1-3,5H2,(H,20,23)(H2,19,21,24).
What are the key properties of 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 343.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbutyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47491789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).