3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C18H15F3N2O4 — CID 142412856

IUPAC3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@H]1CCOC1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)27-13-3-1-12(2-4-13)14-5-6-15-16(22-14)23(17(24)26-15)9-11-7-8-25-10-11/h1-6,11H,7-10H2/t11-/m1/s1
InChIKeyBCLCCBATZDJBDD-LLVKDONJSA-N
MW380.32 g/mol
LogP3.59
Rot. Bonds4

About 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412856) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412856
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@H]1CCOC1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)27-13-3-1-12(2-4-13)14-5-6-15-16(22-14)23(17(24)26-15)9-11-7-8-25-10-11/h1-6,11H,7-10H2/t11-/m1/s1
InChIKeyBCLCCBATZDJBDD-LLVKDONJSA-N
XLogP3.59
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412856) is 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@H]1CCOC1.
What is the InChIKey of 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is BCLCCBATZDJBDD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)27-13-3-1-12(2-4-13)14-5-6-15-16(22-14)23(17(24)26-15)9-11-7-8-25-10-11/h1-6,11H,7-10H2/t11-/m1/s1.
What are the key properties of 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 380.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).