ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C29H26F6N4O4 — CID 75171775

About ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 75171775) has the molecular formula C29H26F6N4O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• PubChem CID: 75171775
• Molecular Formula: C29H26F6N4O4
• Molecular Weight: 608.54 g/mol
• Exact Mass: 608.19
• IUPAC Name: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ON=C2C(=Cc3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
• InChI: InChI=1S/C29H26F6N4O4/c1-4-42-26(40)27(20-12-21(28(30,31)32)14-22(13-20)29(33,34)35)39-9-5-6-19(25(39)37-43-27)10-18-7-8-23(24(11-18)41-3)38-15-17(2)36-16-38/h7-8,10-16H,4-6,9H2,1-3H3
• InChIKey: GWUHKDDUHVKWPX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 78.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 75171775) is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The canonical SMILES for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ON=C2C(=Cc3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.

What is the InChIKey of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The InChIKey is GWUHKDDUHVKWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O4/c1-4-42-26(40)27(20-12-21(28(30,31)32)14-22(13-20)29(33,34)35)39-9-5-6-19(25(39)37-43-27)10-18-7-8-23(24(11-18)41-3)38-15-17(2)36-16-38/h7-8,10-16H,4-6,9H2,1-3H3.

What are the key properties of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 608.54 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 75171775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).