N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide

C21H20F2N4O3 — CID 118962030

IUPACN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide
SMILESCOC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C21H20F2N4O3/c1-29-21(12-30-13-21)16-5-2-14(3-6-16)9-20(28)25-19-10-24-27(26-19)11-15-4-7-17(22)18(23)8-15/h2-8,10H,9,11-13H2,1H3,(H,25,26,28)
InChIKeyVHVFEWKXMOZMKO-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.66
Rot. Bonds7

About N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide

N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide (PubChem CID 118962030) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide
PubChem CID118962030
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC NameN-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide
SMILESCOC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C21H20F2N4O3/c1-29-21(12-30-13-21)16-5-2-14(3-6-16)9-20(28)25-19-10-24-27(26-19)11-15-4-7-17(22)18(23)8-15/h2-8,10H,9,11-13H2,1H3,(H,25,26,28)
InChIKeyVHVFEWKXMOZMKO-UHFFFAOYSA-N
XLogP2.66
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-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

Related Compounds

US10246426, Example 154
CID 118961973
US10246426, Example 14
CID 118961976
US10246426, Example 184
CID 118961982
US10246426, Example 130
CID 118962001
US10246426, Example 218
CID 118962004
US10246426, Example 119
CID 118962024
US10246426, Example 153
CID 118962025
US10246426, Example 5
CID 118962042
US10246426, Example 235
CID 118962049
US10246426, Example 53
CID 118962050
US10246426, Example 113
CID 118962061
US10246426, Example 178
CID 118962063

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide (CID 118962030) is N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide is COC1(c2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc2)COC1.
What is the InChIKey of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide?
The InChIKey is VHVFEWKXMOZMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-29-21(12-30-13-21)16-5-2-14(3-6-16)9-20(28)25-19-10-24-27(26-19)11-15-4-7-17(22)18(23)8-15/h2-8,10H,9,11-13H2,1H3,(H,25,26,28).
What are the key properties of N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide?
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide has a molecular weight of 414.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(3-methoxyoxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118962030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).