1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C21H13F5N4O2 — CID 11856732

IUPAC1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1noc2c(F)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H13F5N4O2/c22-15-7-5-12(9-14(15)21(24,25)26)29-20(31)28-11-3-1-10(2-4-11)13-6-8-16(23)18-17(13)19(27)30-32-18/h1-9H,(H2,27,30)(H2,28,29,31)
InChIKeyXNMVJQWTMBFTNZ-UHFFFAOYSA-N
MW448.35 g/mol
LogP6.02
Rot. Bonds3

About 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11856732) has the molecular formula C21H13F5N4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID11856732
Molecular FormulaC21H13F5N4O2
Molecular Weight448.35 g/mol
Exact Mass448.10
IUPAC Name1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1noc2c(F)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H13F5N4O2/c22-15-7-5-12(9-14(15)21(24,25)26)29-20(31)28-11-3-1-10(2-4-11)13-6-8-16(23)18-17(13)19(27)30-32-18/h1-9H,(H2,27,30)(H2,28,29,31)
InChIKeyXNMVJQWTMBFTNZ-UHFFFAOYSA-N
XLogP6.02
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 56.02
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-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 11856732) is 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is Nc1noc2c(F)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is XNMVJQWTMBFTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N4O2/c22-15-7-5-12(9-14(15)21(24,25)26)29-20(31)28-11-3-1-10(2-4-11)13-6-8-16(23)18-17(13)19(27)30-32-18/h1-9H,(H2,27,30)(H2,28,29,31).
What are the key properties of 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 448.35 g/mol, XLogP of 6.02, 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-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11856732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).