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

C22H20F3N5O3 — CID 130424519

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OC(F)(F)F)ccc43)cc2)no1
InChIInChI=1S/C22H20F3N5O3/c1-21(2,3)18-11-19(29-33-18)28-20(31)27-13-4-6-14(7-5-13)30-12-26-16-10-15(8-9-17(16)30)32-22(23,24)25/h4-12H,1-3H3,(H2,27,28,29,31)
InChIKeyAXYKLRZQZUZLJT-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.85
Rot. Bonds4

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea (PubChem CID 130424519) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
PubChem CID130424519
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OC(F)(F)F)ccc43)cc2)no1
InChIInChI=1S/C22H20F3N5O3/c1-21(2,3)18-11-19(29-33-18)28-20(31)27-13-4-6-14(7-5-13)30-12-26-16-10-15(8-9-17(16)30)32-22(23,24)25/h4-12H,1-3H3,(H2,27,28,29,31)
InChIKeyAXYKLRZQZUZLJT-UHFFFAOYSA-N
XLogP5.85
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
CID 130424469
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]urea
CID 59380958
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea
CID 130424606
1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 130424525
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea
CID 130424483
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-methoxyanilino)phenyl]urea
CID 59381112
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424450
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
CID 175590345

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea (CID 130424519) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OC(F)(F)F)ccc43)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea?
The InChIKey is AXYKLRZQZUZLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-21(2,3)18-11-19(29-33-18)28-20(31)27-13-4-6-14(7-5-13)30-12-26-16-10-15(8-9-17(16)30)32-22(23,24)25/h4-12H,1-3H3,(H2,27,28,29,31).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea has a molecular weight of 459.43 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea is sourced from PubChem (CID 130424519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).