2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole

C20H23F3N4O2 — CID 70866866

IUPAC2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole
SMILESCOC1CC=C(c2nnc(-c3nn(C)c4c3CCC(C)(C)C4)o2)C=C1C(F)(F)F
InChIInChI=1S/C20H23F3N4O2/c1-19(2)8-7-12-14(10-19)27(3)26-16(12)18-25-24-17(29-18)11-5-6-15(28-4)13(9-11)20(21,22)23/h5,9,15H,6-8,10H2,1-4H3
InChIKeyWDJVEJSKULEZAP-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.28
Rot. Bonds3

About 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole

2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole (PubChem CID 70866866) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole
PubChem CID70866866
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole
SMILESCOC1CC=C(c2nnc(-c3nn(C)c4c3CCC(C)(C)C4)o2)C=C1C(F)(F)F
InChIInChI=1S/C20H23F3N4O2/c1-19(2)8-7-12-14(10-19)27(3)26-16(12)18-25-24-17(29-18)11-5-6-15(28-4)13(9-11)20(21,22)23/h5,9,15H,6-8,10H2,1-4H3
InChIKeyWDJVEJSKULEZAP-UHFFFAOYSA-N
XLogP4.28
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole (CID 70866866) is 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole is COC1CC=C(c2nnc(-c3nn(C)c4c3CCC(C)(C)C4)o2)C=C1C(F)(F)F.
What is the InChIKey of 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole?
The InChIKey is WDJVEJSKULEZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-19(2)8-7-12-14(10-19)27(3)26-16(12)18-25-24-17(29-18)11-5-6-15(28-4)13(9-11)20(21,22)23/h5,9,15H,6-8,10H2,1-4H3.
What are the key properties of 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole?
2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole has a molecular weight of 408.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 70866866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).