2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

C22H23F3N4O3 — CID 1030297

IUPAC2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(-n2nc(OCC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N4O3/c1-14(2)12-32-21-27-20(15-5-4-6-16(11-15)22(23,24)25)29(28-21)18-9-7-17(8-10-18)26-19(30)13-31-3/h4-11,14H,12-13H2,1-3H3,(H,26,30)
InChIKeyJTKZZDWAPTWRHE-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.57
Rot. Bonds8

About 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (PubChem CID 1030297) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
PubChem CID1030297
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(-n2nc(OCC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N4O3/c1-14(2)12-32-21-27-20(15-5-4-6-16(11-15)22(23,24)25)29(28-21)18-9-7-17(8-10-18)26-19(30)13-31-3/h4-11,14H,12-13H2,1-3H3,(H,26,30)
InChIKeyJTKZZDWAPTWRHE-UHFFFAOYSA-N
XLogP4.57
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The IUPAC name of 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (CID 1030297) is 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(-n2nc(OCC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The InChIKey is JTKZZDWAPTWRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-14(2)12-32-21-27-20(15-5-4-6-16(11-15)22(23,24)25)29(28-21)18-9-7-17(8-10-18)26-19(30)13-31-3/h4-11,14H,12-13H2,1-3H3,(H,26,30).
What are the key properties of 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide has a molecular weight of 448.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 1030297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).