3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea

C24H28F3N3O2 — CID 46137968

IUPAC3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(C2=NOC(CN(Cc3cccc(C(F)(F)F)c3)C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C24H28F3N3O2/c1-16-8-10-18(11-9-16)21-13-20(32-29-21)15-30(22(31)28-23(2,3)4)14-17-6-5-7-19(12-17)24(25,26)27/h5-12,20H,13-15H2,1-4H3,(H,28,31)
InChIKeyQAXMFMROQYGEAZ-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.52
Rot. Bonds5

About 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea

3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 46137968) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID46137968
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(C2=NOC(CN(Cc3cccc(C(F)(F)F)c3)C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C24H28F3N3O2/c1-16-8-10-18(11-9-16)21-13-20(32-29-21)15-30(22(31)28-23(2,3)4)14-17-6-5-7-19(12-17)24(25,26)27/h5-12,20H,13-15H2,1-4H3,(H,28,31)
InChIKeyQAXMFMROQYGEAZ-UHFFFAOYSA-N
XLogP5.52
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 46137968) is 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea is Cc1ccc(C2=NOC(CN(Cc3cccc(C(F)(F)F)c3)C(=O)NC(C)(C)C)C2)cc1.
What is the InChIKey of 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is QAXMFMROQYGEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-16-8-10-18(11-9-16)21-13-20(32-29-21)15-30(22(31)28-23(2,3)4)14-17-6-5-7-19(12-17)24(25,26)27/h5-12,20H,13-15H2,1-4H3,(H,28,31).
What are the key properties of 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 447.50 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 46137968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).