cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone

C21H20FNO2 — CID 58631101

IUPACcyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone
SMILESO=C(c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1)C1CCC1
InChIInChI=1S/C21H20FNO2/c22-13-18-20(25-21(23-18)17-5-2-1-3-6-17)16-11-9-15(10-12-16)19(24)14-7-4-8-14/h1-3,5-6,9-12,14,18,20H,4,7-8,13H2/t18-,20-/m1/s1
InChIKeyHPUIIPSBZSVKRT-UYAOXDASSA-N
MW337.39 g/mol
LogP4.53
Rot. Bonds5

About cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone

cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone (PubChem CID 58631101) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone
PubChem CID58631101
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Namecyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone
SMILESO=C(c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1)C1CCC1
InChIInChI=1S/C21H20FNO2/c22-13-18-20(25-21(23-18)17-5-2-1-3-6-17)16-11-9-15(10-12-16)19(24)14-7-4-8-14/h1-3,5-6,9-12,14,18,20H,4,7-8,13H2/t18-,20-/m1/s1
InChIKeyHPUIIPSBZSVKRT-UYAOXDASSA-N
XLogP4.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone with MolForge

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Related Compounds

(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one
CID 10688212
1-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 10799530
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815
4-[5-(Fluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzaldehyde
CID 154715179
4-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)benzophenone
CID 70884173
4-[4-[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]cyclohexan-1-one
CID 11760045
2-(2,6-Difluorophenyl)-4-(4-formylphenyl)oxazoline
CID 12056636
1-[4-[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]ethanone
CID 56975539
1-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]ethanone
CID 58631144
[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylphenyl]-(2-fluorophenyl)methanone
CID 66635808
[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-fluorophenyl)methanone
CID 67663978
(2-Fluorophenyl)-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanone
CID 69034844

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone?
The IUPAC name of cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone (CID 58631101) is cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone.
What is the SMILES notation for cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone?
The canonical SMILES for cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone is O=C(c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1)C1CCC1.
What is the InChIKey of cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone?
The InChIKey is HPUIIPSBZSVKRT-UYAOXDASSA-N. The full InChI is InChI=1S/C21H20FNO2/c22-13-18-20(25-21(23-18)17-5-2-1-3-6-17)16-11-9-15(10-12-16)19(24)14-7-4-8-14/h1-3,5-6,9-12,14,18,20H,4,7-8,13H2/t18-,20-/m1/s1.
What are the key properties of cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone?
cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone has a molecular weight of 337.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanone is sourced from PubChem (CID 58631101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).