3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C15H11F3N2O5S — CID 142412875

IUPAC3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCS(=O)(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O5S/c1-26(22,23)8-20-13-12(24-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)25-15(16,17)18/h2-7H,8H2,1H3
InChIKeyPOONBNKQGBAJGV-UHFFFAOYSA-N
MW388.32 g/mol
LogP2.56
Rot. Bonds4

About 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412875) has the molecular formula C15H11F3N2O5S and a molecular weight of 388.32 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412875
Molecular FormulaC15H11F3N2O5S
Molecular Weight388.32 g/mol
Exact Mass388.03
IUPAC Name3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCS(=O)(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O5S/c1-26(22,23)8-20-13-12(24-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)25-15(16,17)18/h2-7H,8H2,1H3
InChIKeyPOONBNKQGBAJGV-UHFFFAOYSA-N
XLogP2.56
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 154613015
3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412837
3-[[(1R)-2,2-difluorocyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412891
3-[(2,2-difluorocyclopropyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412739
3-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 154613023
3-(1H-pyrazol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412652
1H-pyrazol-4-ylmethanol;3-(1H-pyrazol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 160828287
5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412680
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
3-nitro-6-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 135353115
methyl 3-amino-6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 133086897
3-(1-fluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 158123234

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412875) is 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is CS(=O)(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is POONBNKQGBAJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O5S/c1-26(22,23)8-20-13-12(24-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)25-15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 388.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).