(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid

C25H21F3N4O4 — CID 25144154

IUPAC(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(C(=O)O)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F3N4O4/c1-14-12-31(13-29-14)20-6-5-15(9-21(20)35-2)8-16-4-3-7-32-23(16)30-36-25(32,24(33)34)17-10-18(26)22(28)19(27)11-17/h5-6,8-13H,3-4,7H2,1-2H3,(H,33,34)/b16-8+
InChIKeyKUOMTZJPFIFXKP-LZYBPNLTSA-N
MW498.46 g/mol
LogP4.37
Rot. Bonds5

About (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid

(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid (PubChem CID 25144154) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid
PubChem CID25144154
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(C(=O)O)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F3N4O4/c1-14-12-31(13-29-14)20-6-5-15(9-21(20)35-2)8-16-4-3-7-32-23(16)30-36-25(32,24(33)34)17-10-18(26)22(28)19(27)11-17/h5-6,8-13H,3-4,7H2,1-2H3,(H,33,34)/b16-8+
InChIKeyKUOMTZJPFIFXKP-LZYBPNLTSA-N
XLogP4.37
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid?
The IUPAC name of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid (CID 25144154) is (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid?
The canonical SMILES for (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid is COc1cc(/C=C2\CCCN3C2=NOC3(C(=O)O)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid?
The InChIKey is KUOMTZJPFIFXKP-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-14-12-31(13-29-14)20-6-5-15(9-21(20)35-2)8-16-4-3-7-32-23(16)30-36-25(32,24(33)34)17-10-18(26)22(28)19(27)11-17/h5-6,8-13H,3-4,7H2,1-2H3,(H,33,34)/b16-8+.
What are the key properties of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid?
(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid has a molecular weight of 498.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 25144154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).