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

C22H25FN4O2 — CID 118962024

IUPAC2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)ccc1F
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)17-8-5-15(6-9-17)12-21(28)25-20-13-24-27(26-20)14-16-7-10-18(23)19(11-16)29-4/h5-11,13H,12,14H2,1-4H3,(H,25,26,28)
InChIKeyUHDRGWTVCNWPJE-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.95
Rot. Bonds6

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

2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962024) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962024
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)ccc1F
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)17-8-5-15(6-9-17)12-21(28)25-20-13-24-27(26-20)14-16-7-10-18(23)19(11-16)29-4/h5-11,13H,12,14H2,1-4H3,(H,25,26,28)
InChIKeyUHDRGWTVCNWPJE-UHFFFAOYSA-N
XLogP3.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide (CID 118962024) is 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)ccc1F.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is UHDRGWTVCNWPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)17-8-5-15(6-9-17)12-21(28)25-20-13-24-27(26-20)14-16-7-10-18(23)19(11-16)29-4/h5-11,13H,12,14H2,1-4H3,(H,25,26,28).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).