1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea

C17H20F3N3O2 — CID 56519971

IUPAC1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
SMILESCC(C)(C)CC(NC(=O)Nc1cc(C(F)(F)F)no1)c1ccccc1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)10-12(11-7-5-4-6-8-11)21-15(24)22-14-9-13(23-25-14)17(18,19)20/h4-9,12H,10H2,1-3H3,(H2,21,22,24)
InChIKeyZIKHLHRGDIOOQZ-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.99
Rot. Bonds4

About 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea

1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea (PubChem CID 56519971) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
PubChem CID56519971
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
SMILESCC(C)(C)CC(NC(=O)Nc1cc(C(F)(F)F)no1)c1ccccc1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)10-12(11-7-5-4-6-8-11)21-15(24)22-14-9-13(23-25-14)17(18,19)20/h4-9,12H,10H2,1-3H3,(H2,21,22,24)
InChIKeyZIKHLHRGDIOOQZ-UHFFFAOYSA-N
XLogP4.99
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]butanamide
CID 176873409
2-methyl-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]propanamide
CID 67953233
ethane;N-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]propanamide
CID 170582956
phenyl N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]carbamate
CID 66876524
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
CID 51107856
phenyl N-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]carbamate
CID 123365476
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
CID 90459153
2-amino-N-(3,3-dimethyl-1-phenylbutyl)-3,3-dimethylbutanamide
CID 76893437
1-(2-hydroxy-1-phenylethyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566306
N-(3-tert-butyl-1,2-oxazol-5-yl)-4,4,4-trifluorobutanamide
CID 155823225
3-amino-N-(3,3-dimethyl-1-phenylbutyl)butanamide
CID 60837199
N-(3,3-dimethyl-1-phenylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79196257

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
The IUPAC name of 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea (CID 56519971) is 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea.
What is the SMILES notation for 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
The canonical SMILES for 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea is CC(C)(C)CC(NC(=O)Nc1cc(C(F)(F)F)no1)c1ccccc1.
What is the InChIKey of 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
The InChIKey is ZIKHLHRGDIOOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-16(2,3)10-12(11-7-5-4-6-8-11)21-15(24)22-14-9-13(23-25-14)17(18,19)20/h4-9,12H,10H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?
1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea has a molecular weight of 355.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1-phenylbutyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 56519971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).