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

C22H13F7N4O3 — CID 11856993

IUPAC1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1noc2c(OC(F)(F)F)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C22H13F7N4O3/c23-15-7-5-12(9-14(15)21(24,25)26)32-20(34)31-11-3-1-10(2-4-11)13-6-8-16(35-22(27,28)29)18-17(13)19(30)33-36-18/h1-9H,(H2,30,33)(H2,31,32,34)
InChIKeyNNSGLYAIFYFJMH-UHFFFAOYSA-N
MW514.36 g/mol
LogP6.78
Rot. Bonds4

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

1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11856993) has the molecular formula C22H13F7N4O3 and a molecular weight of 514.36 g/mol. Its IUPAC name is 1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID11856993
Molecular FormulaC22H13F7N4O3
Molecular Weight514.36 g/mol
Exact Mass514.09
IUPAC Name1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1noc2c(OC(F)(F)F)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C22H13F7N4O3/c23-15-7-5-12(9-14(15)21(24,25)26)32-20(34)31-11-3-1-10(2-4-11)13-6-8-16(35-22(27,28)29)18-17(13)19(30)33-36-18/h1-9H,(H2,30,33)(H2,31,32,34)
InChIKeyNNSGLYAIFYFJMH-UHFFFAOYSA-N
XLogP6.78
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.36
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11856732
1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 66681573
1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
CID 69168430
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 69169347
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 87279969
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 16879383
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 69169335
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
CID 16777157
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 11856993) is 1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is Nc1noc2c(OC(F)(F)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-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NNSGLYAIFYFJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F7N4O3/c23-15-7-5-12(9-14(15)21(24,25)26)32-20(34)31-11-3-1-10(2-4-11)13-6-8-16(35-22(27,28)29)18-17(13)19(30)33-36-18/h1-9H,(H2,30,33)(H2,31,32,34).
What are the key properties of 1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 514.36 g/mol, XLogP of 6.78, 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-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11856993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).