2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

C26H29F3N4O3 — CID 159837181

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESC=C(CNCCOC)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=CC(F)(F)F
InChIInChI=1S/C24H28N4O2.C2HF3O/c1-17(15-26-10-11-30-2)19-8-9-20(22(12-19)18-6-4-3-5-7-18)13-23(29)24-27-16-21(14-25)28-24;3-2(4,5)1-6/h6,8-9,12,16,26H,1,3-5,7,10-11,13,15H2,2H3,(H,27,28);1H
InChIKeyNOFPBMSDUKENFJ-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.66
Rot. Bonds10

About 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 159837181) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
PubChem CID159837181
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESC=C(CNCCOC)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=CC(F)(F)F
InChIInChI=1S/C24H28N4O2.C2HF3O/c1-17(15-26-10-11-30-2)19-8-9-20(22(12-19)18-6-4-3-5-7-18)13-23(29)24-27-16-21(14-25)28-24;3-2(4,5)1-6/h6,8-9,12,16,26H,1,3-5,7,10-11,13,15H2,2H3,(H,27,28);1H
InChIKeyNOFPBMSDUKENFJ-UHFFFAOYSA-N
XLogP4.66
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 159837181) is 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is C=C(CNCCOC)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=CC(F)(F)F.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
The InChIKey is NOFPBMSDUKENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2HF3O/c1-17(15-26-10-11-30-2)19-8-9-20(22(12-19)18-6-4-3-5-7-18)13-23(29)24-27-16-21(14-25)28-24;3-2(4,5)1-6/h6,8-9,12,16,26H,1,3-5,7,10-11,13,15H2,2H3,(H,27,28);1H.
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 502.54 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159837181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).