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

C29H29F3N6O3 — CID 11642624

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

5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11642624) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11642624
• Molecular Formula: C29H29F3N6O3
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.23
• IUPAC Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cnc(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H28N6O.C2HF3O2/c28-17-22-18-30-26(31-22)27(34)32-24-10-9-21(16-23(24)20-6-2-1-3-7-20)19-11-14-33(15-12-19)25-8-4-5-13-29-25;3-2(4,5)1(6)7/h4-6,8-10,13,16,18-19H,1-3,7,11-12,14-15H2,(H,30,31)(H,32,34);(H,6,7)
• InChIKey: HJPNOILTFHHVJV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 135.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11642624) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.

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

The InChIKey is HJPNOILTFHHVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.C2HF3O2/c28-17-22-18-30-26(31-22)27(34)32-24-10-9-21(16-23(24)20-6-2-1-3-7-20)19-11-14-33(15-12-19)25-8-4-5-13-29-25;3-2(4,5)1(6)7/h4-6,8-10,13,16,18-19H,1-3,7,11-12,14-15H2,(H,30,31)(H,32,34);(H,6,7).

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

5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.58 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11642624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).