(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide

C32H46FN3O2 — CID 169177722

About (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 169177722) has the molecular formula C32H46FN3O2 and a molecular weight of 523.74 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide
• PubChem CID: 169177722
• Molecular Formula: C32H46FN3O2
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.36
• IUPAC Name: (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(F)CC2)C(C)(C)CCC1(O)CCCn1ccnc1
• InChI: InChI=1S/C32H46FN3O2/c1-24(8-6-9-25(2)22-30(37)35-28-13-11-27(33)12-14-28)10-15-29-26(3)32(38,18-17-31(29,4)5)16-7-20-36-21-19-34-23-36/h6,8-10,15,19,21-23,27-28,38H,7,11-14,16-18,20H2,1-5H3,(H,35,37)/b9-6+,15-10+,24-8+,25-22+
• InChIKey: VFWUZHNWXICKBB-RGIIKEMGSA-N
• XLogP: 6.93
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 169177722) is (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(F)CC2)C(C)(C)CCC1(O)CCCn1ccnc1.

What is the InChIKey of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?

The InChIKey is VFWUZHNWXICKBB-RGIIKEMGSA-N. The full InChI is InChI=1S/C32H46FN3O2/c1-24(8-6-9-25(2)22-30(37)35-28-13-11-27(33)12-14-28)10-15-29-26(3)32(38,18-17-31(29,4)5)16-7-20-36-21-19-34-23-36/h6,8-10,15,19,21-23,27-28,38H,7,11-14,16-18,20H2,1-5H3,(H,35,37)/b9-6+,15-10+,24-8+,25-22+.

What are the key properties of (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 523.74 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 169177722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).