3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol

C22H25F3N4O3 — CID 58559315

IUPAC3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol
SMILESCn1nc(-c2noc(-c3ccc(CC(O)CO)c(C(F)(F)F)c3)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H25F3N4O3/c1-21(2)7-6-15-17(10-21)29(3)27-18(15)19-26-20(32-28-19)13-5-4-12(8-14(31)11-30)16(9-13)22(23,24)25/h4-5,9,14,30-31H,6-8,10-11H2,1-3H3
InChIKeyKFAULBZPJUHVAR-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.57
Rot. Bonds5

About 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol

3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol (PubChem CID 58559315) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol
PubChem CID58559315
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol
SMILESCn1nc(-c2noc(-c3ccc(CC(O)CO)c(C(F)(F)F)c3)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H25F3N4O3/c1-21(2)7-6-15-17(10-21)29(3)27-18(15)19-26-20(32-28-19)13-5-4-12(8-14(31)11-30)16(9-13)22(23,24)25/h4-5,9,14,30-31H,6-8,10-11H2,1-3H3
InChIKeyKFAULBZPJUHVAR-UHFFFAOYSA-N
XLogP3.57
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol?
The IUPAC name of 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol (CID 58559315) is 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol is Cn1nc(-c2noc(-c3ccc(CC(O)CO)c(C(F)(F)F)c3)n2)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol?
The InChIKey is KFAULBZPJUHVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-21(2)7-6-15-17(10-21)29(3)27-18(15)19-26-20(32-28-19)13-5-4-12(8-14(31)11-30)16(9-13)22(23,24)25/h4-5,9,14,30-31H,6-8,10-11H2,1-3H3.
What are the key properties of 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol?
3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol has a molecular weight of 450.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]propane-1,2-diol is sourced from PubChem (CID 58559315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).