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

C23H28FN3O2 — CID 42816151

IUPAC3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccccc1C1=NOC(CN(Cc2ccccc2F)C(=O)NC(C)(C)C)C1
InChIInChI=1S/C23H28FN3O2/c1-16-9-5-7-11-19(16)21-13-18(29-26-21)15-27(22(28)25-23(2,3)4)14-17-10-6-8-12-20(17)24/h5-12,18H,13-15H2,1-4H3,(H,25,28)
InChIKeyQALCRNZFHGXPIX-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.64
Rot. Bonds5

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

3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 42816151) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID42816151
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccccc1C1=NOC(CN(Cc2ccccc2F)C(=O)NC(C)(C)C)C1
InChIInChI=1S/C23H28FN3O2/c1-16-9-5-7-11-19(16)21-13-18(29-26-21)15-27(22(28)25-23(2,3)4)14-17-10-6-8-12-20(17)24/h5-12,18H,13-15H2,1-4H3,(H,25,28)
InChIKeyQALCRNZFHGXPIX-UHFFFAOYSA-N
XLogP4.64
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 7238596
1-benzyl-3-tert-butyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790373
1-[(2-fluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 42790400
3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 7415390
N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 42815733
N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 42793728
N-[(2-fluorophenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789915
1-benzyl-3-ethyl-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816149
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 42815821
N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 42790103
N-[(2-fluorophenyl)methyl]-N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
CID 93064418
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42669719

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 42816151) is 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is Cc1ccccc1C1=NOC(CN(Cc2ccccc2F)C(=O)NC(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is QALCRNZFHGXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-16-9-5-7-11-19(16)21-13-18(29-26-21)15-27(22(28)25-23(2,3)4)14-17-10-6-8-12-20(17)24/h5-12,18H,13-15H2,1-4H3,(H,25,28).
What are the key properties of 3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 397.49 g/mol, XLogP of 4.64, 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-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 42816151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).