5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one

C20H18F3N3O4 — CID 142412680

IUPAC5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)N3CCCC3)c2n1
InChIInChI=1S/C20H18F3N3O4/c1-12-10-13(30-20(21,22)23)4-5-14(12)15-6-7-16-18(24-15)26(19(28)29-16)11-17(27)25-8-2-3-9-25/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyCGJSOJZIXQRLMU-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.49
Rot. Bonds4

About 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one

5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412680) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412680
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)N3CCCC3)c2n1
InChIInChI=1S/C20H18F3N3O4/c1-12-10-13(30-20(21,22)23)4-5-14(12)15-6-7-16-18(24-15)26(19(28)29-16)11-17(27)25-8-2-3-9-25/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyCGJSOJZIXQRLMU-UHFFFAOYSA-N
XLogP3.49
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412680) is 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)N3CCCC3)c2n1.
What is the InChIKey of 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is CGJSOJZIXQRLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-12-10-13(30-20(21,22)23)4-5-14(12)15-6-7-16-18(24-15)26(19(28)29-16)11-17(27)25-8-2-3-9-25/h4-7,10H,2-3,8-9,11H2,1H3.
What are the key properties of 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 421.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).