1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea

C22H22F3N3O4 — CID 59380958

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)18-12-19(28-32-18)27-20(29)26-15-6-10-16(11-7-15)30-13-14-4-8-17(9-5-14)31-22(23,24)25/h4-12H,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyBPFFGDUPXVJPOL-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.09
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea (PubChem CID 59380958) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea
PubChem CID59380958
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)18-12-19(28-32-18)27-20(29)26-15-6-10-16(11-7-15)30-13-14-4-8-17(9-5-14)31-22(23,24)25/h4-12H,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyBPFFGDUPXVJPOL-UHFFFAOYSA-N
XLogP6.09
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
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tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea (CID 59380958) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea?
The InChIKey is BPFFGDUPXVJPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-21(2,3)18-12-19(28-32-18)27-20(29)26-15-6-10-16(11-7-15)30-13-14-4-8-17(9-5-14)31-22(23,24)25/h4-12H,13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea has a molecular weight of 449.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea is sourced from PubChem (CID 59380958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).