2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide

C23H24FN5O2 — CID 118961996

IUPAC2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)cc(F)c1C#N
InChIInChI=1S/C23H24FN5O2/c1-23(2,3)17-7-5-15(6-8-17)11-22(30)27-21-13-26-29(28-21)14-16-9-19(24)18(12-25)20(10-16)31-4/h5-10,13H,11,14H2,1-4H3,(H,27,28,30)
InChIKeyRAGUMYNAGQWMSJ-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.82
Rot. Bonds6

About 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide

2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118961996) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide
PubChem CID118961996
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)cc(F)c1C#N
InChIInChI=1S/C23H24FN5O2/c1-23(2,3)17-7-5-15(6-8-17)11-22(30)27-21-13-26-29(28-21)14-16-9-19(24)18(12-25)20(10-16)31-4/h5-10,13H,11,14H2,1-4H3,(H,27,28,30)
InChIKeyRAGUMYNAGQWMSJ-UHFFFAOYSA-N
XLogP3.82
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]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 184
CID 118961982
US10246426, Example 130
CID 118962001
US10246426, Example 218
CID 118962004
US10246426, Example 123
CID 118962010
US10246426, Example 181
CID 118962012
US10246426, Example 119
CID 118962024
US10246426, Example 153
CID 118962025
US10246426, Example 108
CID 118962032
US10246426, Example 233
CID 118962044
US10246426, Example 112
CID 118962051
US10246426, Example 131
CID 118962055

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide (CID 118961996) is 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)cc(F)c1C#N.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is RAGUMYNAGQWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-23(2,3)17-7-5-15(6-8-17)11-22(30)27-21-13-26-29(28-21)14-16-9-19(24)18(12-25)20(10-16)31-4/h5-10,13H,11,14H2,1-4H3,(H,27,28,30).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[2-[(4-cyano-3-fluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118961996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).