(5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

C17H12F3N5O3 — CID 123179776

IUPAC(5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@@H]2C=C(Oc3cccc(-c4nn[nH]n4)c3)NO2)cc1
InChIInChI=1S/C17H12F3N5O3/c18-17(19,20)27-12-6-4-10(5-7-12)14-9-15(23-28-14)26-13-3-1-2-11(8-13)16-21-24-25-22-16/h1-9,14,23H,(H,21,22,24,25)/t14-/m0/s1
InChIKeyVPDYGFFQENKETI-AWEZNQCLSA-N
MW391.31 g/mol
LogP3.26
Rot. Bonds5

About (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

(5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (PubChem CID 123179776) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
PubChem CID123179776
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name(5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@@H]2C=C(Oc3cccc(-c4nn[nH]n4)c3)NO2)cc1
InChIInChI=1S/C17H12F3N5O3/c18-17(19,20)27-12-6-4-10(5-7-12)14-9-15(23-28-14)26-13-3-1-2-11(8-13)16-21-24-25-22-16/h1-9,14,23H,(H,21,22,24,25)/t14-/m0/s1
InChIKeyVPDYGFFQENKETI-AWEZNQCLSA-N
XLogP3.26
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate
CID 91218110
5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxamide
CID 123214019
3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
CID 90810542
2-[3-fluoro-5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 91100556
N-(2-amino-2-oxoethyl)-5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxamide
CID 123157281
N-methyl-5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxamide
CID 123616731
N,N-dimethyl-5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxamide
CID 91554671
(5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
CID 123983613
methyl 3-[[(5S)-5-(4-phenoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]oxy]benzoate
CID 123865223
(5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
CID 123975733
(5S)-5-(4-phenoxyphenyl)-3-pyrimidin-5-yloxy-2,5-dihydro-1,2-oxazole
CID 123218116
5-[3-chloro-4-(trifluoromethoxy)phenyl]-3-pyrimidin-5-yloxy-2,5-dihydro-1,2-oxazole
CID 90883302

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (CID 123179776) is (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is FC(F)(F)Oc1ccc([C@@H]2C=C(Oc3cccc(-c4nn[nH]n4)c3)NO2)cc1.
What is the InChIKey of (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The InChIKey is VPDYGFFQENKETI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c18-17(19,20)27-12-6-4-10(5-7-12)14-9-15(23-28-14)26-13-3-1-2-11(8-13)16-21-24-25-22-16/h1-9,14,23H,(H,21,22,24,25)/t14-/m0/s1.
What are the key properties of (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
(5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole has a molecular weight of 391.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 123179776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).