1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C21H15F3N4O3 — CID 11189551

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c12
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)30-15-10-8-14(9-11-15)27-20(29)26-13-6-4-12(5-7-13)16-2-1-3-17-18(16)19(25)28-31-17/h1-11H,(H2,25,28)(H2,26,27,29)
InChIKeyWTKBNSXDRANLNB-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.62
Rot. Bonds4

About 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11189551) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11189551
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c12
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)30-15-10-8-14(9-11-15)27-20(29)26-13-6-4-12(5-7-13)16-2-1-3-17-18(16)19(25)28-31-17/h1-11H,(H2,25,28)(H2,26,27,29)
InChIKeyWTKBNSXDRANLNB-UHFFFAOYSA-N
XLogP5.62
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 9928737
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-methylphenyl)urea
CID 11152545
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 11235290
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-methoxyphenyl)urea
CID 11257328
n-[4-(3-Amino-1,2-benzisoxazol-4-yl)phenyl]urea
CID 11265647
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-fluorophenyl)urea
CID 11268446
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-difluorophenyl)urea
CID 11280431
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11304968
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-fluorophenyl)urea
CID 11325920
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 11327388
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(2-fluorophenyl)urea
CID 11337407
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-bromophenyl)urea
CID 11373591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11189551) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WTKBNSXDRANLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-21(23,24)30-15-10-8-14(9-11-15)27-20(29)26-13-6-4-12(5-7-13)16-2-1-3-17-18(16)19(25)28-31-17/h1-11H,(H2,25,28)(H2,26,27,29).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 428.37 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11189551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).