4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one

C24H32F3N3O — CID 158801167

IUPAC4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCc2nnc(CCC3CCCCC3)n2CC(F)(F)F)c(C)c1
InChIInChI=1S/C24H32F3N3O/c1-17-8-10-20(18(2)14-17)15-21(31)11-13-23-29-28-22(30(23)16-24(25,26)27)12-9-19-6-4-3-5-7-19/h8,10,14,19H,3-7,9,11-13,15-16H2,1-2H3
InChIKeyITMSVGHLMSJBAZ-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.71
Rot. Bonds9

About 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one

4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one (PubChem CID 158801167) has the molecular formula C24H32F3N3O and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
PubChem CID158801167
Molecular FormulaC24H32F3N3O
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Name4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCc2nnc(CCC3CCCCC3)n2CC(F)(F)F)c(C)c1
InChIInChI=1S/C24H32F3N3O/c1-17-8-10-20(18(2)14-17)15-21(31)11-13-23-29-28-22(30(23)16-24(25,26)27)12-9-19-6-4-3-5-7-19/h8,10,14,19H,3-7,9,11-13,15-16H2,1-2H3
InChIKeyITMSVGHLMSJBAZ-UHFFFAOYSA-N
XLogP5.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The IUPAC name of 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one (CID 158801167) is 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one.
What is the SMILES notation for 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The canonical SMILES for 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one is Cc1ccc(CC(=O)CCc2nnc(CCC3CCCCC3)n2CC(F)(F)F)c(C)c1.
What is the InChIKey of 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The InChIKey is ITMSVGHLMSJBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O/c1-17-8-10-20(18(2)14-17)15-21(31)11-13-23-29-28-22(30(23)16-24(25,26)27)12-9-19-6-4-3-5-7-19/h8,10,14,19H,3-7,9,11-13,15-16H2,1-2H3.
What are the key properties of 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one has a molecular weight of 435.53 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one is sourced from PubChem (CID 158801167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).