N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide

C22H19F4N5O — CID 118962020

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide
SMILESCC(C)(c1ccc(CC(=O)Nc2cnn(Cc3ccc(C#N)c(F)c3)n2)cc1)C(F)(F)F
InChIInChI=1S/C22H19F4N5O/c1-21(2,22(24,25)26)17-7-4-14(5-8-17)10-20(32)29-19-12-28-31(30-19)13-15-3-6-16(11-27)18(23)9-15/h3-9,12H,10,13H2,1-2H3,(H,29,30,32)
InChIKeyZIFSKWACAVNMOH-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.36
Rot. Bonds6

About N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide (PubChem CID 118962020) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide
PubChem CID118962020
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide
SMILESCC(C)(c1ccc(CC(=O)Nc2cnn(Cc3ccc(C#N)c(F)c3)n2)cc1)C(F)(F)F
InChIInChI=1S/C22H19F4N5O/c1-21(2,22(24,25)26)17-7-4-14(5-8-17)10-20(32)29-19-12-28-31(30-19)13-15-3-6-16(11-27)18(23)9-15/h3-9,12H,10,13H2,1-2H3,(H,29,30,32)
InChIKeyZIFSKWACAVNMOH-UHFFFAOYSA-N
XLogP4.36
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide (CID 118962020) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide is CC(C)(c1ccc(CC(=O)Nc2cnn(Cc3ccc(C#N)c(F)c3)n2)cc1)C(F)(F)F.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide?
The InChIKey is ZIFSKWACAVNMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O/c1-21(2,22(24,25)26)17-7-4-14(5-8-17)10-20(32)29-19-12-28-31(30-19)13-15-3-6-16(11-27)18(23)9-15/h3-9,12H,10,13H2,1-2H3,(H,29,30,32).
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide?
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide has a molecular weight of 445.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 118962020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).