(5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole

C17H12F3N5O3 — CID 58126028

IUPAC(5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@@H]2CC(Oc3ccc(-c4cn[nH]n4)nc3)=NO2)cc1
InChIInChI=1S/C17H12F3N5O3/c18-17(19,20)27-11-3-1-10(2-4-11)15-7-16(24-28-15)26-12-5-6-13(21-8-12)14-9-22-25-23-14/h1-6,8-9,15H,7H2,(H,22,23,25)/t15-/m0/s1
InChIKeyOZOIISANIHEGBX-HNNXBMFYSA-N
MW391.31 g/mol
LogP3.62
Rot. Bonds4

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

(5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 58126028) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID58126028
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name(5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@@H]2CC(Oc3ccc(-c4cn[nH]n4)nc3)=NO2)cc1
InChIInChI=1S/C17H12F3N5O3/c18-17(19,20)27-11-3-1-10(2-4-11)15-7-16(24-28-15)26-12-5-6-13(21-8-12)14-9-22-25-23-14/h1-6,8-9,15H,7H2,(H,22,23,25)/t15-/m0/s1
InChIKeyOZOIISANIHEGBX-HNNXBMFYSA-N
XLogP3.62
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-3-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
CID 88979399
methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate
CID 88979581
5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid
CID 88979428
(5R)-3-[(6-methyl-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126225
(5S)-3-[(6-methyl-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126593
2-[3-fluoro-5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 58126386
2-[2-fluoro-5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]phenyl]-1,3,4-oxadiazole
CID 58126425
2-[3-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]phenyl]-1,3,4-oxadiazole
CID 58126136
(5R)-5-(4-bromophenyl)-3-[(6-methyl-3-pyridinyl)oxy]-4,5-dihydro-1,2-oxazole
CID 58126076
(5R)-3-pyridin-3-yloxy-5-(4-pyridin-3-yloxyphenyl)-4,5-dihydro-1,2-oxazole
CID 58126017
5-[[(5R)-5-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxylic acid
CID 88979314
methyl 5-[[(5R)-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxylate
CID 88979364

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole (CID 58126028) is (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)Oc1ccc([C@@H]2CC(Oc3ccc(-c4cn[nH]n4)nc3)=NO2)cc1.
What is the InChIKey of (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is OZOIISANIHEGBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c18-17(19,20)27-11-3-1-10(2-4-11)15-7-16(24-28-15)26-12-5-6-13(21-8-12)14-9-22-25-23-14/h1-6,8-9,15H,7H2,(H,22,23,25)/t15-/m0/s1.
What are the key properties of (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 391.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[6-(2H-triazol-4-yl)-3-pyridinyl]oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).