2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide

C25H21FN6O2 — CID 171770171

IUPAC2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3cnc[nH]3)cc2)cc1F
InChIInChI=1S/C25H21FN6O2/c1-34-24-11-6-17(12-20(24)26)14-31(19-9-7-18(8-10-19)22-13-27-16-28-22)25(33)15-32-23-5-3-2-4-21(23)29-30-32/h2-13,16H,14-15H2,1H3,(H,27,28)
InChIKeyLRVZENWBEJXKCJ-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.20
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide

2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide (PubChem CID 171770171) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
PubChem CID171770171
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3cnc[nH]3)cc2)cc1F
InChIInChI=1S/C25H21FN6O2/c1-34-24-11-6-17(12-20(24)26)14-31(19-9-7-18(8-10-19)22-13-27-16-28-22)25(33)15-32-23-5-3-2-4-21(23)29-30-32/h2-13,16H,14-15H2,1H3,(H,27,28)
InChIKeyLRVZENWBEJXKCJ-UHFFFAOYSA-N
XLogP4.20
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 171770306
2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-5-yl)phenyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 175635820
2-(benzotriazol-1-yl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 169091805
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(2H-triazol-4-yl)phenyl]acetamide
CID 171770253
2-[4-[[2-(benzotriazol-1-yl)acetyl]-[(3,5-difluorophenyl)methyl]amino]phenyl]acetamide
CID 171770212
2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 175635827
[4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride
CID 175469942
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 171770305
2-(benzotriazol-1-yl)-N-(furan-2-ylmethyl)-N-(4-methylphenyl)acetamide
CID 51189023
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103070
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 17496098
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide (CID 171770171) is 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3cnc[nH]3)cc2)cc1F.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
The InChIKey is LRVZENWBEJXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-34-24-11-6-17(12-20(24)26)14-31(19-9-7-18(8-10-19)22-13-27-16-28-22)25(33)15-32-23-5-3-2-4-21(23)29-30-32/h2-13,16H,14-15H2,1H3,(H,27,28).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide has a molecular weight of 456.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 171770171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).