3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

C21H23F3N2O2 — CID 71796151

IUPAC3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)15-26(18-11-13-28-14-12-18)20(27)25-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,25,27)
InChIKeyDEMYKJJPJGJVGF-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.53
Rot. Bonds5

About 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 71796151) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID71796151
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)15-26(18-11-13-28-14-12-18)20(27)25-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,25,27)
InChIKeyDEMYKJJPJGJVGF-UHFFFAOYSA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)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 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (CID 71796151) is 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is O=C(NC(c1ccccc1)c1ccccc1)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is DEMYKJJPJGJVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)15-26(18-11-13-28-14-12-18)20(27)25-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,25,27).
What are the key properties of 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 392.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 71796151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).