5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide

C20H17F6N3O3 — CID 46230084

IUPAC5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C20H17F6N3O3/c1-3-29(4-2)18(30)14-8-11(32-28-14)10-31-15-9-16(20(24,25)26)27-17-12(15)6-5-7-13(17)19(21,22)23/h5-9H,3-4,10H2,1-2H3
InChIKeyIEPDUQKHBTTYHI-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.32
Rot. Bonds6

About 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide

5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide (PubChem CID 46230084) has the molecular formula C20H17F6N3O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide
PubChem CID46230084
Molecular FormulaC20H17F6N3O3
Molecular Weight461.36 g/mol
Exact Mass461.12
IUPAC Name5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C20H17F6N3O3/c1-3-29(4-2)18(30)14-8-11(32-28-14)10-31-15-9-16(20(24,25)26)27-17-12(15)6-5-7-13(17)19(21,22)23/h5-9H,3-4,10H2,1-2H3
InChIKeyIEPDUQKHBTTYHI-UHFFFAOYSA-N
XLogP5.32
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide (CID 46230084) is 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide is CCN(CC)C(=O)c1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1.
What is the InChIKey of 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide?
The InChIKey is IEPDUQKHBTTYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O3/c1-3-29(4-2)18(30)14-8-11(32-28-14)10-31-15-9-16(20(24,25)26)27-17-12(15)6-5-7-13(17)19(21,22)23/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide?
5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-N,N-diethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46230084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).