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

C22H24F2N4O2 — CID 118962004

IUPAC2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)cc(F)c1F
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)16-7-5-14(6-8-16)11-20(29)26-19-12-25-28(27-19)13-15-9-17(23)21(24)18(10-15)30-4/h5-10,12H,11,13H2,1-4H3,(H,26,27,29)
InChIKeyGCINFTXIFKMJPB-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.09
Rot. Bonds6

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

2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962004) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962004
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)cc(F)c1F
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)16-7-5-14(6-8-16)11-20(29)26-19-12-25-28(27-19)13-15-9-17(23)21(24)18(10-15)30-4/h5-10,12H,11,13H2,1-4H3,(H,26,27,29)
InChIKeyGCINFTXIFKMJPB-UHFFFAOYSA-N
XLogP4.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.09
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-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide (CID 118962004) is 2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc(C(C)(C)C)cc3)n2)cc(F)c1F.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is GCINFTXIFKMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-22(2,3)16-7-5-14(6-8-16)11-20(29)26-19-12-25-28(27-19)13-15-9-17(23)21(24)18(10-15)30-4/h5-10,12H,11,13H2,1-4H3,(H,26,27,29).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide?
2-(4-tert-butylphenyl)-N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 414.46 g/mol, XLogP of 4.09, 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-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).