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

C26H31F3N4O3 — CID 58559168

IUPACtert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
SMILESCn1nc(-c2nc(-c3ccc(CCC(=O)OC(C)(C)C)c(C(F)(F)F)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C26H31F3N4O3/c1-24(2,3)35-20(34)10-9-15-7-8-16(13-18(15)26(27,28)29)22-30-23(36-32-22)21-17-11-12-25(4,5)14-19(17)33(6)31-21/h7-8,13H,9-12,14H2,1-6H3
InChIKeyNCRZJVGVLOWKOY-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.95
Rot. Bonds5

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

tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate (PubChem CID 58559168) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
PubChem CID58559168
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Nametert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
SMILESCn1nc(-c2nc(-c3ccc(CCC(=O)OC(C)(C)C)c(C(F)(F)F)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C26H31F3N4O3/c1-24(2,3)35-20(34)10-9-15-7-8-16(13-18(15)26(27,28)29)22-30-23(36-32-22)21-17-11-12-25(4,5)14-19(17)33(6)31-21/h7-8,13H,9-12,14H2,1-6H3
InChIKeyNCRZJVGVLOWKOY-UHFFFAOYSA-N
XLogP5.95
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate (CID 58559168) is tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate is Cn1nc(-c2nc(-c3ccc(CCC(=O)OC(C)(C)C)c(C(F)(F)F)c3)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The InChIKey is NCRZJVGVLOWKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-24(2,3)35-20(34)10-9-15-7-8-16(13-18(15)26(27,28)29)22-30-23(36-32-22)21-17-11-12-25(4,5)14-19(17)33(6)31-21/h7-8,13H,9-12,14H2,1-6H3.
What are the key properties of tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate has a molecular weight of 504.55 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 58559168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).