(2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen

C30H37F2N3O — CID 143964053

About (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen

(2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen (PubChem CID 143964053) has the molecular formula C30H37F2N3O and a molecular weight of 493.64 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen
• PubChem CID: 143964053
• Molecular Formula: C30H37F2N3O
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.29
• IUPAC Name: (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cc(F)cc(F)c2)C(C)(C)CCC1Cn1ccnc1.[H][H]
• InChI: InChI=1S/C30H35F2N3O.H2/c1-21(7-6-8-22(2)15-29(36)34-27-17-25(31)16-26(32)18-27)9-10-28-23(3)24(11-12-30(28,4)5)19-35-14-13-33-20-35;/h6-10,13-18,20,24H,11-12,19H2,1-5H3,(H,34,36);1H/b8-6+,10-9+,21-7+,22-15+
• InChIKey: KQUIJVPJEHDFCL-APTHMBKISA-N
• XLogP: 7.80
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen?

The IUPAC name of (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen (CID 143964053) is (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen.

What is the SMILES notation for (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen?

The canonical SMILES for (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cc(F)cc(F)c2)C(C)(C)CCC1Cn1ccnc1.[H][H].

What is the InChIKey of (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen?

The InChIKey is KQUIJVPJEHDFCL-APTHMBKISA-N. The full InChI is InChI=1S/C30H35F2N3O.H2/c1-21(7-6-8-22(2)15-29(36)34-27-17-25(31)16-26(32)18-27)9-10-28-23(3)24(11-12-30(28,4)5)19-35-14-13-33-20-35;/h6-10,13-18,20,24H,11-12,19H2,1-5H3,(H,34,36);1H/b8-6+,10-9+,21-7+,22-15+;.

What are the key properties of (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen?

(2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen has a molecular weight of 493.64 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-N-(3,5-difluorophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide;molecular hydrogen is sourced from PubChem (CID 143964053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).