5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile

C20H13F3N2O4 — CID 91207413

IUPAC5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc3c(c2)CC[C@H]3c2oc(=O)[nH]c2O)ccc1C(F)(F)F
InChIInChI=1S/C20H13F3N2O4/c21-20(22,23)16-6-3-13(8-11(16)9-24)28-12-2-5-14-10(7-12)1-4-15(14)17-18(26)25-19(27)29-17/h2-3,5-8,15,26H,1,4H2,(H,25,27)/t15-/m1/s1
InChIKeySWUISYBSKQISNG-OAHLLOKOSA-N
MW402.33 g/mol
LogP4.43
Rot. Bonds3

About 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile

5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 91207413) has the molecular formula C20H13F3N2O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile
PubChem CID91207413
Molecular FormulaC20H13F3N2O4
Molecular Weight402.33 g/mol
Exact Mass402.08
IUPAC Name5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc3c(c2)CC[C@H]3c2oc(=O)[nH]c2O)ccc1C(F)(F)F
InChIInChI=1S/C20H13F3N2O4/c21-20(22,23)16-6-3-13(8-11(16)9-24)28-12-2-5-14-10(7-12)1-4-15(14)17-18(26)25-19(27)29-17/h2-3,5-8,15,26H,1,4H2,(H,25,27)/t15-/m1/s1
InChIKeySWUISYBSKQISNG-OAHLLOKOSA-N
XLogP4.43
TPSA99.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one
CID 90815989
5-(oxetan-3-yloxy)-2-(trifluoromethyl)benzonitrile
CID 102606270
5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91331964
4-hydroxy-5-[(1R)-5-[2-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one
CID 91477940
5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
CID 58061249
5-[(1R)-5-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 58005292
4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
CID 90831179
5-[(1R)-5-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione
CID 58005460
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]-4-fluorobenzonitrile
CID 107902761
2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985210
5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 116801286
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile (CID 91207413) is 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc3c(c2)CC[C@H]3c2oc(=O)[nH]c2O)ccc1C(F)(F)F.
What is the InChIKey of 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SWUISYBSKQISNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H13F3N2O4/c21-20(22,23)16-6-3-13(8-11(16)9-24)28-12-2-5-14-10(7-12)1-4-15(14)17-18(26)25-19(27)29-17/h2-3,5-8,15,26H,1,4H2,(H,25,27)/t15-/m1/s1.
What are the key properties of 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile?
5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 402.33 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91207413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).