4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile

C21H15F3N2O4 — CID 70867502

IUPAC4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)CCC[C@H]3[C@@H]2OC(=O)NC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)16-8-11(10-25)4-7-17(16)29-13-5-6-14-12(9-13)2-1-3-15(14)18-19(27)26-20(28)30-18/h4-9,15,18H,1-3H2,(H,26,27,28)/t15-,18+/m1/s1
InChIKeyMHWJFCMPGAODRR-QAPCUYQASA-N
MW416.36 g/mol
LogP4.42
Rot. Bonds3

About 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile

4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 70867502) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile
PubChem CID70867502
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)CCC[C@H]3[C@@H]2OC(=O)NC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)16-8-11(10-25)4-7-17(16)29-13-5-6-14-12(9-13)2-1-3-15(14)18-19(27)26-20(28)30-18/h4-9,15,18H,1-3H2,(H,26,27,28)/t15-,18+/m1/s1
InChIKeyMHWJFCMPGAODRR-QAPCUYQASA-N
XLogP4.42
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile (CID 70867502) is 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc3c(c2)CCC[C@H]3[C@@H]2OC(=O)NC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is MHWJFCMPGAODRR-QAPCUYQASA-N. The full InChI is InChI=1S/C21H15F3N2O4/c22-21(23,24)16-8-11(10-25)4-7-17(16)29-13-5-6-14-12(9-13)2-1-3-15(14)18-19(27)26-20(28)30-18/h4-9,15,18H,1-3H2,(H,26,27,28)/t15-,18+/m1/s1.
What are the key properties of 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 416.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-5-[(5S)-2,4-dioxo-1,3-oxazolidin-5-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70867502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).