1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea

C13H13F3N4O2 — CID 54470353

IUPAC1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H13F3N4O2/c1-7(2)17-12(21)18-9-5-3-4-8(6-9)10-19-11(22-20-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyXHWXUNPRBMEBKC-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.29
Rot. Bonds3

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

1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 54470353) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID54470353
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H13F3N4O2/c1-7(2)17-12(21)18-9-5-3-4-8(6-9)10-19-11(22-20-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyXHWXUNPRBMEBKC-UHFFFAOYSA-N
XLogP3.29
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778295
1-propan-2-yl-3-[3-[3-[4-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]urea
CID 166213388
1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778432
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 175184749
methyl N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]carbamate
CID 57202777
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
1-[4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778455
1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]urea
CID 97008880
1-butan-2-yl-3-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 46321489
1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888759
(2S)-2-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 119314171

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 54470353) is 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CC(C)NC(=O)Nc1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is XHWXUNPRBMEBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-7(2)17-12(21)18-9-5-3-4-8(6-9)10-19-11(22-20-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21).
What are the key properties of 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 314.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 54470353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).