5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)

C56H58F12N10O6 — CID 158729051

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)

5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) (PubChem CID 158729051) has the molecular formula C56H58F12N10O6 and a molecular weight of 1195.12 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione).

Molecular Properties

• Compound Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)
• PubChem CID: 158729051
• Molecular Formula: C56H58F12N10O6
• Molecular Weight: 1195.12 g/mol
• Exact Mass: 1194.43
• IUPAC Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)
• SMILES: C[C@@H]1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)C[C@H](C)N1.C[C@H]1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)C[C@H](C)N1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C24H29N5O.2C4F6O2/c2*1-15-10-19(11-16(2)27-15)18-8-9-22(21(12-18)17-6-4-3-5-7-17)29-24(30)23-26-14-20(13-25)28-23;2*5-3(6,7)1(11)2(12)4(8,9)10/h2*6,8-9,12,14-16,19,27H,3-5,7,10-11H2,1-2H3,(H,26,28)(H,29,30);;/t15-,16+,19?;15-,16-;;/m.0../s1
• InChIKey: IKWHVPZONTWUQY-GTQDICOJSA-N
• XLogP: 11.97
• TPSA: 255.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.12
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) (CID 158729051) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione).

What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) is C[C@@H]1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)C[C@H](C)N1.C[C@H]1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)C[C@H](C)N1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

The InChIKey is IKWHVPZONTWUQY-GTQDICOJSA-N. The full InChI is InChI=1S/2C24H29N5O.2C4F6O2/c2*1-15-10-19(11-16(2)27-15)18-8-9-22(21(12-18)17-6-4-3-5-7-17)29-24(30)23-26-14-20(13-25)28-23;2*5-3(6,7)1(11)2(12)4(8,9)10/h2*6,8-9,12,14-16,19,27H,3-5,7,10-11H2,1-2H3,(H,26,28)(H,29,30);;/t15-,16+,19?;15-,16-;;/m.0../s1.

What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) has a molecular weight of 1195.12 g/mol, XLogP of 11.97, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2S,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) is sourced from PubChem (CID 158729051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).