ethyl (8E)-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 46199571

IUPACethyl (8E)-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
SMILESCCOC(=O)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=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/b19-10+
InChIKeyGWUHKDDUHVKWPX-VXLYETTFSA-N
MW608.54 g/mol
LogP6.47
Rot. Bonds6

About ethyl (8E)-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 (8E)-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 46199571) has the molecular formula C29H26F6N4O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is ethyl (8E)-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 Nameethyl (8E)-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 CID46199571
Molecular FormulaC29H26F6N4O4
Molecular Weight608.54 g/mol
Exact Mass608.19
IUPAC Nameethyl (8E)-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
SMILESCCOC(=O)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=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/b19-10+
InChIKeyGWUHKDDUHVKWPX-VXLYETTFSA-N
XLogP6.47
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.54
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (8E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-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 (8E)-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 46199571) is ethyl (8E)-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 (8E)-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 (8E)-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=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.
What is the InChIKey of ethyl (8E)-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-VXLYETTFSA-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/b19-10+.
What are the key properties of ethyl (8E)-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 (8E)-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 (8E)-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 46199571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).