2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid

C25H28F3N3O3 — CID 160859711

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCCC(CC)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O.C2HF3O2/c1-3-16(4-2)18-10-11-19(21(12-18)17-8-6-5-7-9-17)13-22(27)23-25-15-20(14-24)26-23;3-2(4,5)1(6)7/h8,10-12,15-16H,3-7,9,13H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyYXIOUHYOXPVFPX-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.20
Rot. Bonds7

About 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid

2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 160859711) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID160859711
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCCC(CC)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O.C2HF3O2/c1-3-16(4-2)18-10-11-19(21(12-18)17-8-6-5-7-9-17)13-22(27)23-25-15-20(14-24)26-23;3-2(4,5)1(6)7/h8,10-12,15-16H,3-7,9,13H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyYXIOUHYOXPVFPX-UHFFFAOYSA-N
XLogP6.20
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 160859711) is 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid is CCC(CC)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YXIOUHYOXPVFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.C2HF3O2/c1-3-16(4-2)18-10-11-19(21(12-18)17-8-6-5-7-9-17)13-22(27)23-25-15-20(14-24)26-23;3-2(4,5)1(6)7/h8,10-12,15-16H,3-7,9,13H2,1-2H3,(H,25,26);(H,6,7).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 475.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160859711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).