2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide

C22H23F3N4O2 — CID 118962063

IUPAC2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(OC(F)F)c(F)c3)n2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-22(2,3)16-7-4-14(5-8-16)11-20(30)27-19-12-26-29(28-19)13-15-6-9-18(17(23)10-15)31-21(24)25/h4-10,12,21H,11,13H2,1-3H3,(H,27,28,30)
InChIKeyBQQOZVQVKSYGTM-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.55
Rot. Bonds7

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

2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide (PubChem CID 118962063) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide
PubChem CID118962063
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide
SMILESCC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(OC(F)F)c(F)c3)n2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-22(2,3)16-7-4-14(5-8-16)11-20(30)27-19-12-26-29(28-19)13-15-6-9-18(17(23)10-15)31-21(24)25/h4-10,12,21H,11,13H2,1-3H3,(H,27,28,30)
InChIKeyBQQOZVQVKSYGTM-UHFFFAOYSA-N
XLogP4.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide
CID 118962107
N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
CID 118962012
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(2-methoxyethyl)phenyl]acetamide
CID 135260043
N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
CID 118962067
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 135259858
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-(2-methyl-1H-indol-5-yl)acetamide
CID 118962131
N-[2-[[4-(difluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide
CID 118962161
2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
CID 118961979
2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
CID 150910088
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
CID 118962086
2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 151048017
2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide
CID 154403859

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide (CID 118962063) is 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide is CC(C)(C)c1ccc(CC(=O)Nc2cnn(Cc3ccc(OC(F)F)c(F)c3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide?
The InChIKey is BQQOZVQVKSYGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-22(2,3)16-7-4-14(5-8-16)11-20(30)27-19-12-26-29(28-19)13-15-6-9-18(17(23)10-15)31-21(24)25/h4-10,12,21H,11,13H2,1-3H3,(H,27,28,30).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide?
2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide has a molecular weight of 432.45 g/mol, XLogP of 4.55, 7 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-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).