N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide

C21H20FN5O — CID 118962168

IUPACN-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(C#N)c3)n2)cc1
InChIInChI=1S/C21H20FN5O/c1-14(2)17-6-3-15(4-7-17)10-21(28)25-20-12-24-27(26-20)13-16-5-8-19(22)18(9-16)11-23/h3-9,12,14H,10,13H2,1-2H3,(H,25,26,28)
InChIKeyOSGQVEDYRWSOPE-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.64
Rot. Bonds6

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

N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 118962168) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID118962168
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC NameN-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(C#N)c3)n2)cc1
InChIInChI=1S/C21H20FN5O/c1-14(2)17-6-3-15(4-7-17)10-21(28)25-20-12-24-27(26-20)13-16-5-8-19(22)18(9-16)11-23/h3-9,12,14H,10,13H2,1-2H3,(H,25,26,28)
InChIKeyOSGQVEDYRWSOPE-UHFFFAOYSA-N
XLogP3.64
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide (CID 118962168) is N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(C#N)c3)n2)cc1.
What is the InChIKey of N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is OSGQVEDYRWSOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-14(2)17-6-3-15(4-7-17)10-21(28)25-20-12-24-27(26-20)13-16-5-8-19(22)18(9-16)11-23/h3-9,12,14H,10,13H2,1-2H3,(H,25,26,28).
What are the key properties of N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 377.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-4-fluorophenyl)methyl]triazol-4-yl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 118962168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).