1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one

C30H38F3N3O3Si — CID 162190634

About 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one

1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one (PubChem CID 162190634) has the molecular formula C30H38F3N3O3Si and a molecular weight of 573.73 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one
• PubChem CID: 162190634
• Molecular Formula: C30H38F3N3O3Si
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.26
• IUPAC Name: 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one
• SMILES: CC(=O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)nc3)cc2)C1
• InChI: InChI=1S/C30H38F3N3O3Si/c1-21(37)16-22-6-5-7-26(17-22)39-25-11-8-23(9-12-25)24-10-13-27(34-18-24)29-35-28(30(31,32)33)19-36(29)20-38-14-15-40(2,3)4/h8-13,18-19,22,26H,5-7,14-17,20H2,1-4H3/t22-,26-/m1/s1
• InChIKey: WDGLUVAYFXIINE-ATIYNZHBSA-N
• XLogP: 7.86
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?

The IUPAC name of 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one (CID 162190634) is 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one.

What is the SMILES notation for 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?

The canonical SMILES for 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one is CC(=O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)nc3)cc2)C1.

What is the InChIKey of 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?

The InChIKey is WDGLUVAYFXIINE-ATIYNZHBSA-N. The full InChI is InChI=1S/C30H38F3N3O3Si/c1-21(37)16-22-6-5-7-26(17-22)39-25-11-8-23(9-12-25)24-10-13-27(34-18-24)29-35-28(30(31,32)33)19-36(29)20-38-14-15-40(2,3)4/h8-13,18-19,22,26H,5-7,14-17,20H2,1-4H3/t22-,26-/m1/s1.

What are the key properties of 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?

1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one has a molecular weight of 573.73 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one is sourced from PubChem (CID 162190634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).