1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one

C30H38F3N3O2Si — CID 159438084

IUPAC1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)n(COCC[Si](C)(C)C)n4)cc3)cc2)CC1
InChIInChI=1S/C30H38F3N3O2Si/c1-21(37)19-22-5-7-23(8-6-22)24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-34-29(30(31,32)33)36(35-28)20-38-17-18-39(2,3)4/h9-16,22-23H,5-8,17-20H2,1-4H3
InChIKeyJUCNTUHOQIOEEY-UHFFFAOYSA-N
MW557.73 g/mol
LogP8.20
Rot. Bonds10

About 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one

1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one (PubChem CID 159438084) has the molecular formula C30H38F3N3O2Si and a molecular weight of 557.73 g/mol. Its IUPAC name is 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one
PubChem CID159438084
Molecular FormulaC30H38F3N3O2Si
Molecular Weight557.73 g/mol
Exact Mass557.27
IUPAC Name1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)n(COCC[Si](C)(C)C)n4)cc3)cc2)CC1
InChIInChI=1S/C30H38F3N3O2Si/c1-21(37)19-22-5-7-23(8-6-22)24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-34-29(30(31,32)33)36(35-28)20-38-17-18-39(2,3)4/h9-16,22-23H,5-8,17-20H2,1-4H3
InChIKeyJUCNTUHOQIOEEY-UHFFFAOYSA-N
XLogP8.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[5-[1-(2-dimethylsilylethoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 162563663
1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one
CID 162190634
4-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenol
CID 153483568
1-[4-(2-fluoroethyl)cyclohexyl]-4-[4-[4-(propoxymethyl)cyclohexyl]phenyl]benzene
CID 21265269
N-[(4-cyclohexylphenyl)methyl]-2,2,2-trifluoro-N-[5-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]acetamide
CID 151614521
trimethyl-[2-[(3-phenyl-5-trimethylstannyl-1,2,4-triazol-1-yl)methoxy]ethyl]silane
CID 168730347
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
3-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde
CID 171529389
2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177304121
[4-[1-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methanol
CID 172800977
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one (CID 159438084) is 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one is CC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)n(COCC[Si](C)(C)C)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one?
The InChIKey is JUCNTUHOQIOEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O2Si/c1-21(37)19-22-5-7-23(8-6-22)24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-34-29(30(31,32)33)36(35-28)20-38-17-18-39(2,3)4/h9-16,22-23H,5-8,17-20H2,1-4H3.
What are the key properties of 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one?
1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one has a molecular weight of 557.73 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 159438084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).