2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide

C22H22F4N4O2 — CID 118961982

IUPAC2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(OC(F)(F)F)c(F)c3)n2)cc1
InChIInChI=1S/C22H22F4N4O2/c1-21(2,3)16-7-4-14(5-8-16)11-20(31)28-19-12-27-30(29-19)13-15-6-9-18(17(23)10-15)32-22(24,25)26/h4-10,12H,11,13H2,1-3H3,(H,28,29,31)
InChIKeyZWPJEQQBKFKRBM-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.84
Rot. Bonds6

About 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide

2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide (PubChem CID 118961982) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide
PubChem CID118961982
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(OC(F)(F)F)c(F)c3)n2)cc1
InChIInChI=1S/C22H22F4N4O2/c1-21(2,3)16-7-4-14(5-8-16)11-20(31)28-19-12-27-30(29-19)13-15-6-9-18(17(23)10-15)32-22(24,25)26/h4-10,12H,11,13H2,1-3H3,(H,28,29,31)
InChIKeyZWPJEQQBKFKRBM-UHFFFAOYSA-N
XLogP4.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide (CID 118961982) is 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide is CC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(OC(F)(F)F)c(F)c3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide?
The InChIKey is ZWPJEQQBKFKRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-21(2,3)16-7-4-14(5-8-16)11-20(31)28-19-12-27-30(29-19)13-15-6-9-18(17(23)10-15)32-22(24,25)26/h4-10,12H,11,13H2,1-3H3,(H,28,29,31).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide?
2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide has a molecular weight of 450.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118961982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).