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

C21H14F4N4O2 — CID 11855937

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H14F4N4O2/c22-16-9-8-13(10-15(16)21(23,24)25)28-20(30)27-12-6-4-11(5-7-12)14-2-1-3-17-18(14)19(26)29-31-17/h1-10H,(H2,26,29)(H2,27,28,30)
InChIKeyYCGPRRDWIJIAAM-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.88
Rot. Bonds3

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

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11855937) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID11855937
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H14F4N4O2/c22-16-9-8-13(10-15(16)21(23,24)25)28-20(30)27-12-6-4-11(5-7-12)14-2-1-3-17-18(14)19(26)29-31-17/h1-10H,(H2,26,29)(H2,27,28,30)
InChIKeyYCGPRRDWIJIAAM-UHFFFAOYSA-N
XLogP5.88
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.88
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-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 11855937) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YCGPRRDWIJIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c22-16-9-8-13(10-15(16)21(23,24)25)28-20(30)27-12-6-4-11(5-7-12)14-2-1-3-17-18(14)19(26)29-31-17/h1-10H,(H2,26,29)(H2,27,28,30).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 430.36 g/mol, XLogP of 5.88, 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-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11855937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).