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

C21H23F3N4O2 — CID 89045887

IUPAC2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde
SMILESCn1nc(-c2nnc(C3=CCC(CC=O)C(C(F)(F)F)=C3)o2)c2c1CC(C)(C)CC2
InChIInChI=1S/C21H23F3N4O2/c1-20(2)8-6-14-16(11-20)28(3)27-17(14)19-26-25-18(30-19)13-5-4-12(7-9-29)15(10-13)21(22,23)24/h5,9-10,12H,4,6-8,11H2,1-3H3
InChIKeyKHZDDESORIVXBC-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.47
Rot. Bonds4

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

2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde (PubChem CID 89045887) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde
PubChem CID89045887
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde
SMILESCn1nc(-c2nnc(C3=CCC(CC=O)C(C(F)(F)F)=C3)o2)c2c1CC(C)(C)CC2
InChIInChI=1S/C21H23F3N4O2/c1-20(2)8-6-14-16(11-20)28(3)27-17(14)19-26-25-18(30-19)13-5-4-12(7-9-29)15(10-13)21(22,23)24/h5,9-10,12H,4,6-8,11H2,1-3H3
InChIKeyKHZDDESORIVXBC-UHFFFAOYSA-N
XLogP4.47
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde?
The IUPAC name of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde (CID 89045887) is 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde?
The canonical SMILES for 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde is Cn1nc(-c2nnc(C3=CCC(CC=O)C(C(F)(F)F)=C3)o2)c2c1CC(C)(C)CC2.
What is the InChIKey of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde?
The InChIKey is KHZDDESORIVXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-20(2)8-6-14-16(11-20)28(3)27-17(14)19-26-25-18(30-19)13-5-4-12(7-9-29)15(10-13)21(22,23)24/h5,9-10,12H,4,6-8,11H2,1-3H3.
What are the key properties of 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde?
2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde has a molecular weight of 420.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-dien-1-yl]acetaldehyde is sourced from PubChem (CID 89045887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).