1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C20H17F3N4O3 — CID 46321383

IUPAC1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2noc(C3CCC3)n2)cc1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)29-16-10-8-15(9-11-16)25-19(28)24-14-6-4-12(5-7-14)17-26-18(30-27-17)13-2-1-3-13/h4-11,13H,1-3H2,(H2,24,25,28)
InChIKeyZXBGZTKVRWCJSL-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.55
Rot. Bonds5

About 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 46321383) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID46321383
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2noc(C3CCC3)n2)cc1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)29-16-10-8-15(9-11-16)25-19(28)24-14-6-4-12(5-7-14)17-26-18(30-27-17)13-2-1-3-13/h4-11,13H,1-3H2,(H2,24,25,28)
InChIKeyZXBGZTKVRWCJSL-UHFFFAOYSA-N
XLogP5.55
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
CID 53104805
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50778293
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 61339415
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736
(3R)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456358
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
cyclopentyl-[(3S,5S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 42628916
2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid
CID 71784514
5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46096587
N-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769479
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74577413

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 46321383) is 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2noc(C3CCC3)n2)cc1.
What is the InChIKey of 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZXBGZTKVRWCJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)29-16-10-8-15(9-11-16)25-19(28)24-14-6-4-12(5-7-14)17-26-18(30-27-17)13-2-1-3-13/h4-11,13H,1-3H2,(H2,24,25,28).
What are the key properties of 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 418.38 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 46321383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).