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

C21H17F2N5O2 — CID 118962137

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1F
InChIInChI=1S/C21H17F2N5O2/c22-18-7-15(1-4-16(18)9-24)11-28-25-10-19(27-28)26-20(29)8-14-2-5-17(6-3-14)21(23)12-30-13-21/h1-7,10H,8,11-13H2,(H,26,27,29)
InChIKeyRPWGBVIQNKJBKK-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.71
Rot. Bonds6

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

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (PubChem CID 118962137) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
PubChem CID118962137
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1F
InChIInChI=1S/C21H17F2N5O2/c22-18-7-15(1-4-16(18)9-24)11-28-25-10-19(27-28)26-20(29)8-14-2-5-17(6-3-14)21(23)12-30-13-21/h1-7,10H,8,11-13H2,(H,26,27,29)
InChIKeyRPWGBVIQNKJBKK-UHFFFAOYSA-N
XLogP2.71
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)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-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (CID 118962137) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is N#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1F.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The InChIKey is RPWGBVIQNKJBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-18-7-15(1-4-16(18)9-24)11-28-25-10-19(27-28)26-20(29)8-14-2-5-17(6-3-14)21(23)12-30-13-21/h1-7,10H,8,11-13H2,(H,26,27,29).
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide has a molecular weight of 409.40 g/mol, XLogP of 2.71, 6 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-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118962137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).