(4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole

C17H22F3NO — CID 160649228

IUPAC(4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@H](C1=N[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1)C(C)(C)C
InChIInChI=1S/C17H22F3NO/c1-11(16(2,3)4)15-21-14(10-22-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,11,14H,9-10H2,1-4H3/t11-,14+/m1/s1
InChIKeyRKERSGMLHBLTBZ-RISCZKNCSA-N
MW313.36 g/mol
LogP4.73
Rot. Bonds3

About (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole

(4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 160649228) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID160649228
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name(4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@H](C1=N[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1)C(C)(C)C
InChIInChI=1S/C17H22F3NO/c1-11(16(2,3)4)15-21-14(10-22-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,11,14H,9-10H2,1-4H3/t11-,14+/m1/s1
InChIKeyRKERSGMLHBLTBZ-RISCZKNCSA-N
XLogP4.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

AG-H-02521
CID 5325154
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
CID 72942282
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
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
(4S)-4-benzyl-2-ethyl-4,5-dihydro-1,3-oxazole
CID 12694682
(2R,5S)-2-[(2,5-difluorophenyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 11232137
4-(4-Tert-butylphenyl)-2-(1,3-difluoro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 15334503
2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 18800879
(2R,5S)-2,5-dihydro-3,6-dimethoxy-2-(2'-fluoro-4'-(trifluoromethyl)benzyl)-5-isopropylpyrazine
CID 20628238
2-[[2-Fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 21911212

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole (CID 160649228) is (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole is C[C@H](C1=N[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1)C(C)(C)C.
What is the InChIKey of (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is RKERSGMLHBLTBZ-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-11(16(2,3)4)15-21-14(10-22-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,11,14H,9-10H2,1-4H3/t11-,14+/m1/s1.
What are the key properties of (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
(4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 313.36 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 160649228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).