1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C27H21F3N6O3 — CID 121414754

IUPAC1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1ncc(-c2ccccc2)o1
InChIInChI=1S/C27H21F3N6O3/c28-27(29,30)39-22-12-10-21(11-13-22)36-17-33-24(35-36)20-8-6-18(7-9-20)14-15-31-25(37)34-26-32-16-23(38-26)19-4-2-1-3-5-19/h1-13,16-17H,14-15H2,(H2,31,32,34,37)
InChIKeyGDYSDLGHRCUJSD-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.85
Rot. Bonds8

About 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 121414754) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
PubChem CID121414754
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC Name1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1ncc(-c2ccccc2)o1
InChIInChI=1S/C27H21F3N6O3/c28-27(29,30)39-22-12-10-21(11-13-22)36-17-33-24(35-36)20-8-6-18(7-9-20)14-15-31-25(37)34-26-32-16-23(38-26)19-4-2-1-3-5-19/h1-13,16-17H,14-15H2,(H2,31,32,34,37)
InChIKeyGDYSDLGHRCUJSD-UHFFFAOYSA-N
XLogP5.85
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?
The IUPAC name of 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 121414754) is 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.
What is the SMILES notation for 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?
The canonical SMILES for 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is O=C(NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1ncc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?
The InChIKey is GDYSDLGHRCUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3/c28-27(29,30)39-22-12-10-21(11-13-22)36-17-33-24(35-36)20-8-6-18(7-9-20)14-15-31-25(37)34-26-32-16-23(38-26)19-4-2-1-3-5-19/h1-13,16-17H,14-15H2,(H2,31,32,34,37).
What are the key properties of 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?
1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 534.50 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3-oxazol-2-yl)-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 121414754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).