2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide

C22H22FN5O — CID 118962079

IUPAC2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(C#N)c3)n2)cc1
InChIInChI=1S/C22H22FN5O/c1-22(2,3)18-7-4-15(5-8-18)11-21(29)26-20-13-25-28(27-20)14-16-6-9-19(23)17(10-16)12-24/h4-10,13H,11,14H2,1-3H3,(H,26,27,29)
InChIKeyDWIFXXRCUFWTJU-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.82
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide

2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962079) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962079
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(C#N)c3)n2)cc1
InChIInChI=1S/C22H22FN5O/c1-22(2,3)18-7-4-15(5-8-18)11-21(29)26-20-13-25-28(27-20)14-16-6-9-19(23)17(10-16)12-24/h4-10,13H,11,14H2,1-3H3,(H,26,27,29)
InChIKeyDWIFXXRCUFWTJU-UHFFFAOYSA-N
XLogP3.82
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-N-(2-phenyl-2H-1,2,3-triazol-4-yl)acetamide
CID 75398271
US10246426, Example 14
CID 118961976
US10246426, Example 195
CID 118962003
US10246426, Example 249
CID 118962020
US10246426, Example 1
CID 118962038
US10246426, Example 54
CID 118962041
US10246426, Example 5
CID 118962042
US10246426, Example 235
CID 118962049
US10246426, Example 53
CID 118962050
US10246426, Example 241
CID 118962062
US10246426, Example 198
CID 118962127
US10246426, Example 138
CID 118962137

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide (CID 118962079) is 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide is CC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(C#N)c3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is DWIFXXRCUFWTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-22(2,3)18-7-4-15(5-8-18)11-21(29)26-20-13-25-28(27-20)14-16-6-9-19(23)17(10-16)12-24/h4-10,13H,11,14H2,1-3H3,(H,26,27,29).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide?
2-(4-tert-butylphenyl)-N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 391.45 g/mol, XLogP of 3.82, 5 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-cyano-4-fluorophenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).