3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C27H32F3NO — CID 75059749

About 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 75059749) has the molecular formula C27H32F3NO and a molecular weight of 443.55 g/mol. Its IUPAC name is 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 75059749
• Molecular Formula: C27H32F3NO
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.24
• IUPAC Name: 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H32F3NO/c1-19(14-15-24-21(3)11-8-16-26(24,4)5)9-6-10-20(2)17-25(32)31-23-13-7-12-22(18-23)27(28,29)30/h6-7,9-10,12-15,17-18H,8,11,16H2,1-5H3,(H,31,32)
• InChIKey: XGSMEEHHAVIWPH-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 75059749) is 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is XGSMEEHHAVIWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO/c1-19(14-15-24-21(3)11-8-16-26(24,4)5)9-6-10-20(2)17-25(32)31-23-13-7-12-22(18-23)27(28,29)30/h6-7,9-10,12-15,17-18H,8,11,16H2,1-5H3,(H,31,32).

What are the key properties of 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 443.55 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 75059749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).