N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide

C21H17F7N4O — CID 86666614

IUPACN-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H17F7N4O/c1-3-13-9-15(19(22,20(23,24)25)21(26,27)28)8-12(2)17(13)31-18(33)14-4-6-16(7-5-14)32-11-29-10-30-32/h4-11H,3H2,1-2H3,(H,31,33)
InChIKeyDLMWZMYEDQFNLF-UHFFFAOYSA-N
MW474.38 g/mol
LogP5.68
Rot. Bonds5

About N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide

N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 86666614) has the molecular formula C21H17F7N4O and a molecular weight of 474.38 g/mol. Its IUPAC name is N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID86666614
Molecular FormulaC21H17F7N4O
Molecular Weight474.38 g/mol
Exact Mass474.13
IUPAC NameN-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H17F7N4O/c1-3-13-9-15(19(22,20(23,24)25)21(26,27)28)8-12(2)17(13)31-18(33)14-4-6-16(7-5-14)32-11-29-10-30-32/h4-11H,3H2,1-2H3,(H,31,33)
InChIKeyDLMWZMYEDQFNLF-UHFFFAOYSA-N
XLogP5.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
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
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
CID 129016762
4-cyano-N-[2-ethyl-4-(1,1,1,2,3,3-hexafluoropentan-2-yl)-6-methylphenyl]-3-pyrazol-1-ylbenzamide
CID 123516137
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-1-nitroso-2,3-dihydro-1H-indene-5-carboxamide
CID 123637666
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
CID 173038498
N-[2-ethyl-6-methyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide
CID 50881407

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 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) is N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is DLMWZMYEDQFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7N4O/c1-3-13-9-15(19(22,20(23,24)25)21(26,27)28)8-12(2)17(13)31-18(33)14-4-6-16(7-5-14)32-11-29-10-30-32/h4-11H,3H2,1-2H3,(H,31,33).
What are the key properties of N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 474.38 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 86666614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).