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

C22H25F2N3O2 — CID 7238596

IUPAC3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(C)NC(=O)N(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C22H25F2N3O2/c1-22(2,3)25-21(28)27(13-15-8-10-16(23)11-9-15)14-17-12-20(26-29-17)18-6-4-5-7-19(18)24/h4-11,17H,12-14H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyQHTWRZMHRGUNEK-QGZVFWFLSA-N
MW401.46 g/mol
LogP4.47
Rot. Bonds5

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

3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea (PubChem CID 7238596) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
PubChem CID7238596
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(C)NC(=O)N(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C22H25F2N3O2/c1-22(2,3)25-21(28)27(13-15-8-10-16(23)11-9-15)14-17-12-20(26-29-17)18-6-4-5-7-19(18)24/h4-11,17H,12-14H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyQHTWRZMHRGUNEK-QGZVFWFLSA-N
XLogP4.47
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-benzyl-3-tert-butyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790373
3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816151
1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea
CID 93116064
N-benzyl-N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42790217
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 7231245
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methylbenzamide
CID 7282967
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42816754
ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
CID 42790221
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
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
3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308158
1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42816114

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea (CID 7238596) is 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea is CC(C)(C)NC(=O)N(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2F)=NO1.
What is the InChIKey of 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is QHTWRZMHRGUNEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-22(2,3)25-21(28)27(13-15-8-10-16(23)11-9-15)14-17-12-20(26-29-17)18-6-4-5-7-19(18)24/h4-11,17H,12-14H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of 3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 401.46 g/mol, XLogP of 4.47, 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-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 7238596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).