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

C21H15F3N4O2 — CID 11177394

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)15-5-1-2-6-16(15)27-20(29)26-13-10-8-12(9-11-13)14-4-3-7-17-18(14)19(25)28-30-17/h1-11H,(H2,25,28)(H2,26,27,29)
InChIKeyUSYMWIOIMAPLKQ-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.74
Rot. Bonds3

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

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 11177394) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID11177394
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)15-5-1-2-6-16(15)27-20(29)26-13-10-8-12(9-11-13)14-4-3-7-17-18(14)19(25)28-30-17/h1-11H,(H2,25,28)(H2,26,27,29)
InChIKeyUSYMWIOIMAPLKQ-UHFFFAOYSA-N
XLogP5.74
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 11177394) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is USYMWIOIMAPLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)15-5-1-2-6-16(15)27-20(29)26-13-10-8-12(9-11-13)14-4-3-7-17-18(14)19(25)28-30-17/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-[2-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 412.37 g/mol, XLogP of 5.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11177394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).