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

C21H17F4N5O2 — CID 135259858

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(Cc3ccc(C#N)c(F)c3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C21H17F4N5O2/c1-13-6-14(3-5-18(13)32-12-21(23,24)25)8-20(31)28-19-10-27-30(29-19)11-15-2-4-16(9-26)17(22)7-15/h2-7,10H,8,11-12H2,1H3,(H,28,29,31)
InChIKeyJIKZCXFACYKFBM-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.77
Rot. Bonds7

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

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 135259858) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
PubChem CID135259858
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(Cc3ccc(C#N)c(F)c3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C21H17F4N5O2/c1-13-6-14(3-5-18(13)32-12-21(23,24)25)8-20(31)28-19-10-27-30(29-19)11-15-2-4-16(9-26)17(22)7-15/h2-7,10H,8,11-12H2,1H3,(H,28,29,31)
InChIKeyJIKZCXFACYKFBM-UHFFFAOYSA-N
XLogP3.77
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 135259858) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(Cc3ccc(C#N)c(F)c3)n2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The InChIKey is JIKZCXFACYKFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c1-13-6-14(3-5-18(13)32-12-21(23,24)25)8-20(31)28-19-10-27-30(29-19)11-15-2-4-16(9-26)17(22)7-15/h2-7,10H,8,11-12H2,1H3,(H,28,29,31).
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 447.39 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 135259858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).