(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole

C22H26FNO — CID 161409461

IUPAC(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)[C@H](C)C1=N[C@@H](Cc2cc(-c3ccccc3)ccc2F)CO1
InChIInChI=1S/C22H26FNO/c1-4-15(2)16(3)22-24-20(14-25-22)13-19-12-18(10-11-21(19)23)17-8-6-5-7-9-17/h5-12,15-16,20H,4,13-14H2,1-3H3/t15-,16-,20-/m0/s1
InChIKeyVVGUTCNPPNOBEM-FTRWYGJKSA-N
MW339.45 g/mol
LogP5.51
Rot. Bonds6

About (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole

(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 161409461) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID161409461
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)[C@H](C)C1=N[C@@H](Cc2cc(-c3ccccc3)ccc2F)CO1
InChIInChI=1S/C22H26FNO/c1-4-15(2)16(3)22-24-20(14-25-22)13-19-12-18(10-11-21(19)23)17-8-6-5-7-9-17/h5-12,15-16,20H,4,13-14H2,1-3H3/t15-,16-,20-/m0/s1
InChIKeyVVGUTCNPPNOBEM-FTRWYGJKSA-N
XLogP5.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

AG-H-02521
CID 5325154
(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
(4S)-4-benzyl-2-[(E)-2-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-oxazole
CID 102142826
(4S)-4-benzyl-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
CID 102142832
Pyrazine, 2,5-dihydro-3,6-dimethoxy-2-(1-methylethyl)-5-[(2,4,5-trifluorophenyl)methyl]-, (2S,5R)-
CID 11290377
(2S)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
CID 89867549
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621
(3R,6S)-3-Benzyl-6-pentafluorophenyl-methyl-2,5-dimethoxy-3,6-dihydro-pyrazine
CID 100984930
(R(R*,R*))-(+)-2,2'-(isopropylidenebis(4-benzyl-2-oxazoline)
CID 4660577
(2S,5R)-2,5-dihydro-2-isopropyl-3,6-dimethoxy-5-benzyl-5-methylpyrazine
CID 10989847
2,2'-Methylenebis((4S)-4-benzyl-4,5-dihydro-2-oxazole)
CID 11028000

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole (CID 161409461) is (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole is CC[C@H](C)[C@H](C)C1=N[C@@H](Cc2cc(-c3ccccc3)ccc2F)CO1.
What is the InChIKey of (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is VVGUTCNPPNOBEM-FTRWYGJKSA-N. The full InChI is InChI=1S/C22H26FNO/c1-4-15(2)16(3)22-24-20(14-25-22)13-19-12-18(10-11-21(19)23)17-8-6-5-7-9-17/h5-12,15-16,20H,4,13-14H2,1-3H3/t15-,16-,20-/m0/s1.
What are the key properties of (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 339.45 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 161409461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).