2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide

C22H19F7N4O — CID 87089137

IUPAC2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(CC)c1-c1cc(-n2cncn2)ccc1C(N)=O
InChIInChI=1S/C22H19F7N4O/c1-3-12-7-14(20(23,21(24,25)26)22(27,28)29)8-13(4-2)18(12)17-9-15(33-11-31-10-32-33)5-6-16(17)19(30)34/h5-11H,3-4H2,1-2H3,(H2,30,34)
InChIKeyCDJCHRRFGAERHD-UHFFFAOYSA-N
MW488.41 g/mol
LogP5.45
Rot. Bonds6

About 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide

2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 87089137) has the molecular formula C22H19F7N4O and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID87089137
Molecular FormulaC22H19F7N4O
Molecular Weight488.41 g/mol
Exact Mass488.14
IUPAC Name2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(CC)c1-c1cc(-n2cncn2)ccc1C(N)=O
InChIInChI=1S/C22H19F7N4O/c1-3-12-7-14(20(23,21(24,25)26)22(27,28)29)8-13(4-2)18(12)17-9-15(33-11-31-10-32-33)5-6-16(17)19(30)34/h5-11H,3-4H2,1-2H3,(H2,30,34)
InChIKeyCDJCHRRFGAERHD-UHFFFAOYSA-N
XLogP5.45
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87221503
2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 87089029
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
CID 173038498
tert-butyl-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamic acid
CID 87221736
tert-butyl N-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamate
CID 88539122
4-bromo-2-(1,2,4-triazol-1-yl)benzamide
CID 115773784
2-[3-(1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 117291048
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 161225794
pyridin-2-ylmethyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 71988285
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 87089137) is 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(CC)c1-c1cc(-n2cncn2)ccc1C(N)=O.
What is the InChIKey of 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is CDJCHRRFGAERHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N4O/c1-3-12-7-14(20(23,21(24,25)26)22(27,28)29)8-13(4-2)18(12)17-9-15(33-11-31-10-32-33)5-6-16(17)19(30)34/h5-11H,3-4H2,1-2H3,(H2,30,34).
What are the key properties of 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 488.41 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 87089137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).