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

C23H25F4N3O2 — CID 93308158

IUPAC3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)(C)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C23H25F4N3O2/c1-22(2,3)28-21(31)30(13-15-6-4-8-17(10-15)23(25,26)27)14-19-12-20(29-32-19)16-7-5-9-18(24)11-16/h4-11,19H,12-14H2,1-3H3,(H,28,31)/t19-/m0/s1
InChIKeyXONWFTKQOHRNTJ-IBGZPJMESA-N
MW451.46 g/mol
LogP5.35
Rot. Bonds5

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

3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 93308158) has the molecular formula C23H25F4N3O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID93308158
Molecular FormulaC23H25F4N3O2
Molecular Weight451.46 g/mol
Exact Mass451.19
IUPAC Name3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)(C)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C23H25F4N3O2/c1-22(2,3)28-21(31)30(13-15-6-4-8-17(10-15)23(25,26)27)14-19-12-20(29-32-19)16-7-5-9-18(24)11-16/h4-11,19H,12-14H2,1-3H3,(H,28,31)/t19-/m0/s1
InChIKeyXONWFTKQOHRNTJ-IBGZPJMESA-N
XLogP5.35
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93307785
1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308160
N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 93307731
N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93308034
3-fluoro-N-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 93128506
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 42790497
3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93128516
1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308139
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 83279976
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 24718387
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea
CID 93308098

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 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) is 3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-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-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea is CC(C)(C)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of 3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is XONWFTKQOHRNTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F4N3O2/c1-22(2,3)28-21(31)30(13-15-6-4-8-17(10-15)23(25,26)27)14-19-12-20(29-32-19)16-7-5-9-18(24)11-16/h4-11,19H,12-14H2,1-3H3,(H,28,31)/t19-/m0/s1.
What are the key properties of 3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 451.46 g/mol, XLogP of 5.35, 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-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 93308158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).