2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde

C31H41F3N4O3Si — CID 158948775

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=CC(F)(F)F
InChIInChI=1S/C29H40N4O2Si.C2HF3O/c1-36(2,3)16-15-35-21-33-20-26(19-30)32-29(33)28(34)18-25-10-9-24(22-11-13-31-14-12-22)17-27(25)23-7-5-4-6-8-23;3-2(4,5)1-6/h7,9-10,17,20,22,31H,4-6,8,11-16,18,21H2,1-3H3;1H
InChIKeyJLDSQPXFNMMMTG-UHFFFAOYSA-N
MW602.77 g/mol
LogP6.66
Rot. Bonds10

About 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde

2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 158948775) has the molecular formula C31H41F3N4O3Si and a molecular weight of 602.77 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde
PubChem CID158948775
Molecular FormulaC31H41F3N4O3Si
Molecular Weight602.77 g/mol
Exact Mass602.29
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=CC(F)(F)F
InChIInChI=1S/C29H40N4O2Si.C2HF3O/c1-36(2,3)16-15-35-21-33-20-26(19-30)32-29(33)28(34)18-25-10-9-24(22-11-13-31-14-12-22)17-27(25)23-7-5-4-6-8-23;3-2(4,5)1-6/h7,9-10,17,20,22,31H,4-6,8,11-16,18,21H2,1-3H3;1H
InChIKeyJLDSQPXFNMMMTG-UHFFFAOYSA-N
XLogP6.66
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 158948775) is 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde is C[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=CC(F)(F)F.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde?
The InChIKey is JLDSQPXFNMMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2Si.C2HF3O/c1-36(2,3)16-15-35-21-33-20-26(19-30)32-29(33)28(34)18-25-10-9-24(22-11-13-31-14-12-22)17-27(25)23-7-5-4-6-8-23;3-2(4,5)1-6/h7,9-10,17,20,22,31H,4-6,8,11-16,18,21H2,1-3H3;1H.
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde?
2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 602.77 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158948775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).