tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate

C26H30F3N3O3 — CID 11213981

IUPACtert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCc2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C26H30F3N3O3/c1-24(2,3)35-23(33)25(4,5)34-20-15-9-17(10-16-20)7-6-8-21-30-22(32-31-21)18-11-13-19(14-12-18)26(27,28)29/h9-16H,6-8H2,1-5H3,(H,30,31,32)
InChIKeyTWZUIKSKXCKAIJ-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.16
Rot. Bonds8

About tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate

tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate (PubChem CID 11213981) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate
PubChem CID11213981
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Nametert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCc2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C26H30F3N3O3/c1-24(2,3)35-23(33)25(4,5)34-20-15-9-17(10-16-20)7-6-8-21-30-22(32-31-21)18-11-13-19(14-12-18)26(27,28)29/h9-16H,6-8H2,1-5H3,(H,30,31,32)
InChIKeyTWZUIKSKXCKAIJ-UHFFFAOYSA-N
XLogP6.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate (CID 11213981) is tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCc2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate?
The InChIKey is TWZUIKSKXCKAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-24(2,3)35-23(33)25(4,5)34-20-15-9-17(10-16-20)7-6-8-21-30-22(32-31-21)18-11-13-19(14-12-18)26(27,28)29/h9-16H,6-8H2,1-5H3,(H,30,31,32).
What are the key properties of tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate?
tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate has a molecular weight of 489.54 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[3-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoate is sourced from PubChem (CID 11213981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).