5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C30H32F3N7O4 — CID 11585283

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11585283) has the molecular formula C30H32F3N7O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11585283
• Molecular Formula: C30H32F3N7O4
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.25
• IUPAC Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCCCC4)c3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31N7O2.C2HF3O2/c1-34-17-22(31-18-34)14-26(36)35-11-9-19(10-12-35)21-7-8-25(24(13-21)20-5-3-2-4-6-20)33-28(37)27-30-16-23(15-29)32-27;3-2(4,5)1(6)7/h5,7-8,13,16-19H,2-4,6,9-12,14H2,1H3,(H,30,32)(H,33,37);(H,6,7)
• InChIKey: YNQPJFIFZLTSCH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 157.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11585283) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCCCC4)c3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YNQPJFIFZLTSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2.C2HF3O2/c1-34-17-22(31-18-34)14-26(36)35-11-9-19(10-12-35)21-7-8-25(24(13-21)20-5-3-2-4-6-20)33-28(37)27-30-16-23(15-29)32-27;3-2(4,5)1(6)7/h5,7-8,13,16-19H,2-4,6,9-12,14H2,1H3,(H,30,32)(H,33,37);(H,6,7).

What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1-methylimidazol-4-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11585283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).