3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol

C16H17F3N2O3 — CID 45227035

IUPAC3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol
SMILESOCC(O)CN1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-1-10(2-4-11)15-13-8-21(7-12(23)9-22)6-5-14(13)24-20-15/h1-4,12,22-23H,5-9H2
InChIKeyCLQMMLKAPZEYKL-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.07
Rot. Bonds4

About 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol

3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol (PubChem CID 45227035) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol
PubChem CID45227035
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol
SMILESOCC(O)CN1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-1-10(2-4-11)15-13-8-21(7-12(23)9-22)6-5-14(13)24-20-15/h1-4,12,22-23H,5-9H2
InChIKeyCLQMMLKAPZEYKL-UHFFFAOYSA-N
XLogP2.07
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol (CID 45227035) is 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol is OCC(O)CN1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol?
The InChIKey is CLQMMLKAPZEYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-1-10(2-4-11)15-13-8-21(7-12(23)9-22)6-5-14(13)24-20-15/h1-4,12,22-23H,5-9H2.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol?
3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol has a molecular weight of 342.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propane-1,2-diol is sourced from PubChem (CID 45227035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).