[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

C26H27F3N4O3 — CID 67545610

IUPAC[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCOc1cc(C=C2CCCN3C2N(C)OC3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27F3N4O3/c1-16-13-32(15-30-16)22-7-6-17(10-23(22)35-3)9-18-5-4-8-33-25(18)31(2)36-26(33,14-34)19-11-20(27)24(29)21(28)12-19/h6-7,9-13,15,25,34H,4-5,8,14H2,1-3H3
InChIKeyXLPZPIPBOYJMGT-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.13
Rot. Bonds5

About [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 67545610) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
PubChem CID67545610
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCOc1cc(C=C2CCCN3C2N(C)OC3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27F3N4O3/c1-16-13-32(15-30-16)22-7-6-17(10-23(22)35-3)9-18-5-4-8-33-25(18)31(2)36-26(33,14-34)19-11-20(27)24(29)21(28)12-19/h6-7,9-13,15,25,34H,4-5,8,14H2,1-3H3
InChIKeyXLPZPIPBOYJMGT-UHFFFAOYSA-N
XLogP4.13
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.13
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 [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The IUPAC name of [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (CID 67545610) is [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.
What is the SMILES notation for [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The canonical SMILES for [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is COc1cc(C=C2CCCN3C2N(C)OC3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The InChIKey is XLPZPIPBOYJMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16-13-32(15-30-16)22-7-6-17(10-23(22)35-3)9-18-5-4-8-33-25(18)31(2)36-26(33,14-34)19-11-20(27)24(29)21(28)12-19/h6-7,9-13,15,25,34H,4-5,8,14H2,1-3H3.
What are the key properties of [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 500.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 67545610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).