1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea

C18H17F3N4O2 — CID 10022519

IUPAC1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea
SMILESCC1(C)ON=C(c2cccc(C(F)(F)F)c2)N1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H17F3N4O2/c1-17(2)25(23-16(26)22-14-9-4-3-5-10-14)15(24-27-17)12-7-6-8-13(11-12)18(19,20)21/h3-11H,1-2H3,(H2,22,23,26)
InChIKeyJUOOUBRPHLRGJP-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.17
Rot. Bonds3

About 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea

1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea (PubChem CID 10022519) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea
PubChem CID10022519
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea
SMILESCC1(C)ON=C(c2cccc(C(F)(F)F)c2)N1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H17F3N4O2/c1-17(2)25(23-16(26)22-14-9-4-3-5-10-14)15(24-27-17)12-7-6-8-13(11-12)18(19,20)21/h3-11H,1-2H3,(H2,22,23,26)
InChIKeyJUOOUBRPHLRGJP-UHFFFAOYSA-N
XLogP4.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 52951612
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11744572
1-[4-(2-methyl-5-phenyl-1,3-oxazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73057718
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]thiourea
CID 18871683

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea?
The IUPAC name of 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea (CID 10022519) is 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea?
The canonical SMILES for 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea is CC1(C)ON=C(c2cccc(C(F)(F)F)c2)N1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea?
The InChIKey is JUOOUBRPHLRGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-17(2)25(23-16(26)22-14-9-4-3-5-10-14)15(24-27-17)12-7-6-8-13(11-12)18(19,20)21/h3-11H,1-2H3,(H2,22,23,26).
What are the key properties of 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea?
1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea has a molecular weight of 378.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea is sourced from PubChem (CID 10022519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).