4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde

C30H40F3N5O3Si — CID 158666624

IUPAC4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Nc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=CC(F)(F)F
InChIInChI=1S/C28H39N5O2Si.C2HF3O/c1-36(2,3)16-15-35-20-33-19-24(18-29)31-27(33)28(34)32-26-10-9-23(21-11-13-30-14-12-21)17-25(26)22-7-5-4-6-8-22;3-2(4,5)1-6/h7,9-10,17,19,21,30H,4-6,8,11-16,20H2,1-3H3,(H,32,34);1H
InChIKeyIDLARGPRFCSNIH-UHFFFAOYSA-N
MW603.76 g/mol
LogP6.49
Rot. Bonds9

About 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde

4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158666624) has the molecular formula C30H40F3N5O3Si and a molecular weight of 603.76 g/mol. Its IUPAC name is 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID158666624
Molecular FormulaC30H40F3N5O3Si
Molecular Weight603.76 g/mol
Exact Mass603.29
IUPAC Name4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Nc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=CC(F)(F)F
InChIInChI=1S/C28H39N5O2Si.C2HF3O/c1-36(2,3)16-15-35-20-33-19-24(18-29)31-27(33)28(34)32-26-10-9-23(21-11-13-30-14-12-21)17-25(26)22-7-5-4-6-8-22;3-2(4,5)1-6/h7,9-10,17,19,21,30H,4-6,8,11-16,20H2,1-3H3,(H,32,34);1H
InChIKeyIDLARGPRFCSNIH-UHFFFAOYSA-N
XLogP6.49
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.49
H-Bond Donors ≤ 52
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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Related Compounds

5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160858228
tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 162690456
CID 143800967
CID 143800967
4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide
CID 71199074
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386997
5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 160599718
4-cyano-N-[2-(cyclohexen-1-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 58754861
tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 160559957
2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 148905535
methyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 154390346
tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 90858212
(4-cyano-1H-pyrrol-2-yl) N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]carbamate
CID 122698803

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 158666624) is 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is C[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Nc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=CC(F)(F)F.
What is the InChIKey of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is IDLARGPRFCSNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2Si.C2HF3O/c1-36(2,3)16-15-35-20-33-19-24(18-29)31-27(33)28(34)32-26-10-9-23(21-11-13-30-14-12-21)17-25(26)22-7-5-4-6-8-22;3-2(4,5)1-6/h7,9-10,17,19,21,30H,4-6,8,11-16,20H2,1-3H3,(H,32,34);1H.
What are the key properties of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 603.76 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158666624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).