4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one

C26H30FN3O2 — CID 90724910

IUPAC4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one
SMILESCC1OCCN([C@@H](c2nc(-c3cccc(F)c3)cn2Cc2ccccc2)C(C)(C)C)C1=O
InChIInChI=1S/C26H30FN3O2/c1-18-25(31)30(13-14-32-18)23(26(2,3)4)24-28-22(20-11-8-12-21(27)15-20)17-29(24)16-19-9-6-5-7-10-19/h5-12,15,17-18,23H,13-14,16H2,1-4H3/t18?,23-/m0/s1
InChIKeyNAFSNPNJDKVBQQ-IMMUGOHXSA-N
MW435.54 g/mol
LogP5.07
Rot. Bonds5

About 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one

4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one (PubChem CID 90724910) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one.

Molecular Properties

Compound Name4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one
PubChem CID90724910
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one
SMILESCC1OCCN([C@@H](c2nc(-c3cccc(F)c3)cn2Cc2ccccc2)C(C)(C)C)C1=O
InChIInChI=1S/C26H30FN3O2/c1-18-25(31)30(13-14-32-18)23(26(2,3)4)24-28-22(20-11-8-12-21(27)15-20)17-29(24)16-19-9-6-5-7-10-19/h5-12,15,17-18,23H,13-14,16H2,1-4H3/t18?,23-/m0/s1
InChIKeyNAFSNPNJDKVBQQ-IMMUGOHXSA-N
XLogP5.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine
CID 59518858
[3-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanium
CID 163803294
(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine
CID 67402767
2-[2-[3-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]isoindole-1,3-dione
CID 59518877
1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
CID 67403282
1-[(2R)-3-amino-2-fluoropropyl]-1-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]urea
CID 67406180
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615945
N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide
CID 59518872
(7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one
CID 66890430
2-[[3-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 58093301
3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol
CID 71273204

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one?
The IUPAC name of 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one (CID 90724910) is 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one.
What is the SMILES notation for 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one?
The canonical SMILES for 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one is CC1OCCN([C@@H](c2nc(-c3cccc(F)c3)cn2Cc2ccccc2)C(C)(C)C)C1=O.
What is the InChIKey of 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one?
The InChIKey is NAFSNPNJDKVBQQ-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-18-25(31)30(13-14-32-18)23(26(2,3)4)24-28-22(20-11-8-12-21(27)15-20)17-29(24)16-19-9-6-5-7-10-19/h5-12,15,17-18,23H,13-14,16H2,1-4H3/t18?,23-/m0/s1.
What are the key properties of 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one?
4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one has a molecular weight of 435.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one is sourced from PubChem (CID 90724910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).