(5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole

C16H12F4N2O3 — CID 58126009

IUPAC(5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(OC2=NO[C@H](c3ccc(OC(F)(F)F)c(F)c3)C2)cn1
InChIInChI=1S/C16H12F4N2O3/c1-9-2-4-11(8-21-9)23-15-7-14(25-22-15)10-3-5-13(12(17)6-10)24-16(18,19)20/h2-6,8,14H,7H2,1H3/t14-/m0/s1
InChIKeyYBLYJYUDVVDROD-AWEZNQCLSA-N
MW356.28 g/mol
LogP4.28
Rot. Bonds3

About (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole

(5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole (PubChem CID 58126009) has the molecular formula C16H12F4N2O3 and a molecular weight of 356.28 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole
PubChem CID58126009
Molecular FormulaC16H12F4N2O3
Molecular Weight356.28 g/mol
Exact Mass356.08
IUPAC Name(5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(OC2=NO[C@H](c3ccc(OC(F)(F)F)c(F)c3)C2)cn1
InChIInChI=1S/C16H12F4N2O3/c1-9-2-4-11(8-21-9)23-15-7-14(25-22-15)10-3-5-13(12(17)6-10)24-16(18,19)20/h2-6,8,14H,7H2,1H3/t14-/m0/s1
InChIKeyYBLYJYUDVVDROD-AWEZNQCLSA-N
XLogP4.28
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole (CID 58126009) is (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole is Cc1ccc(OC2=NO[C@H](c3ccc(OC(F)(F)F)c(F)c3)C2)cn1.
What is the InChIKey of (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole?
The InChIKey is YBLYJYUDVVDROD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12F4N2O3/c1-9-2-4-11(8-21-9)23-15-7-14(25-22-15)10-3-5-13(12(17)6-10)24-16(18,19)20/h2-6,8,14H,7H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole?
(5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole has a molecular weight of 356.28 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).