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

C18H15F3N2O4 — CID 142412673

IUPAC3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCOC1
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
InChIKeyBCLCCBATZDJBDD-UHFFFAOYSA-N
MW380.32 g/mol
LogP3.59
Rot. Bonds4

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

3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412673) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412673
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCOC1
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
InChIKeyBCLCCBATZDJBDD-UHFFFAOYSA-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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Related Compounds

methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
CID 91668864
tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate
CID 70289374
tert-butyl N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
CID 117680668
5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 123364416
2-[5-[2-Methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304336
Tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
CID 135304337
Tert-butyl 2-[5-[4-(difluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304341
3-(Methylsulfanylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 135304342
5-[4-(trifluoromethoxy)phenyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 135304343
2-[5-[4-(Difluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304345
Tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304348
2-[5-[5-Fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304349

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412673) is 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCOC1.
What is the InChIKey of 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is BCLCCBATZDJBDD-UHFFFAOYSA-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.
What are the key properties of 3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).