N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C29H33F2N3O — CID 75095987

IUPACN-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)C(n2ccnc2)CCC1(C)C)=CC=CC(C)=CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C29H33F2N3O/c1-20(8-6-9-21(2)18-27(35)33-28-24(30)10-7-11-25(28)31)12-13-23-22(3)26(14-15-29(23,4)5)34-17-16-32-19-34/h6-13,16-19,26H,14-15H2,1-5H3,(H,33,35)
InChIKeyHNGUUBDYGIAWLB-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.48
Rot. Bonds7

About N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 75095987) has the molecular formula C29H33F2N3O and a molecular weight of 477.60 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
PubChem CID75095987
Molecular FormulaC29H33F2N3O
Molecular Weight477.60 g/mol
Exact Mass477.26
IUPAC NameN-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)C(n2ccnc2)CCC1(C)C)=CC=CC(C)=CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C29H33F2N3O/c1-20(8-6-9-21(2)18-27(35)33-28-24(30)10-7-11-25(28)31)12-13-23-22(3)26(14-15-29(23,4)5)34-17-16-32-19-34/h6-13,16-19,26H,14-15H2,1-5H3,(H,33,35)
InChIKeyHNGUUBDYGIAWLB-UHFFFAOYSA-N
XLogP7.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide
CID 123992239
(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide
CID 45137370
(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 137370917
(2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 45137366
9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide
CID 75096155
(2Z,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11304601
(2E,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11373414
(2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 143964052
(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide
CID 45138733
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3R)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065204
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3S)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065205
(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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The IUPAC name of N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 75095987) is N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The canonical SMILES for N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)C(n2ccnc2)CCC1(C)C)=CC=CC(C)=CC(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The InChIKey is HNGUUBDYGIAWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O/c1-20(8-6-9-21(2)18-27(35)33-28-24(30)10-7-11-25(28)31)12-13-23-22(3)26(14-15-29(23,4)5)34-17-16-32-19-34/h6-13,16-19,26H,14-15H2,1-5H3,(H,33,35).
What are the key properties of N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 477.60 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 75095987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).