N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide

C34H40FNO — CID 135214904

IUPACN-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(-c3ccc(CCC4CCC(CCCCC)CC4)cc3)cc2F)cc1
InChIInChI=1S/C34H40FNO/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)30-20-23-32(33(35)24-30)29-18-21-31(22-19-29)36-34(37)4-2/h4,14-26H,2-3,5-13H2,1H3,(H,36,37)
InChIKeyJJGTTYPVZBYYHL-UHFFFAOYSA-N
MW497.70 g/mol
LogP9.60
Rot. Bonds11

About N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide

N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide (PubChem CID 135214904) has the molecular formula C34H40FNO and a molecular weight of 497.70 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide
PubChem CID135214904
Molecular FormulaC34H40FNO
Molecular Weight497.70 g/mol
Exact Mass497.31
IUPAC NameN-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(-c3ccc(CCC4CCC(CCCCC)CC4)cc3)cc2F)cc1
InChIInChI=1S/C34H40FNO/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)30-20-23-32(33(35)24-30)29-18-21-31(22-19-29)36-34(37)4-2/h4,14-26H,2-3,5-13H2,1H3,(H,36,37)
InChIKeyJJGTTYPVZBYYHL-UHFFFAOYSA-N
XLogP9.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide
CID 134245530
N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide
CID 135214843
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
N-[3-[6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl]propyl]prop-2-enamide
CID 134244287
N-[2-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]ethyl]prop-2-enamide
CID 134245599
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 140976280
1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-(4-ethylphenyl)-2-fluoro-4-(4-propylphenyl)benzene
CID 144658300
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide (CID 135214904) is N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccc(-c3ccc(CCC4CCC(CCCCC)CC4)cc3)cc2F)cc1.
What is the InChIKey of N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide?
The InChIKey is JJGTTYPVZBYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FNO/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)30-20-23-32(33(35)24-30)29-18-21-31(22-19-29)36-34(37)4-2/h4,14-26H,2-3,5-13H2,1H3,(H,36,37).
What are the key properties of N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide?
N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide has a molecular weight of 497.70 g/mol, XLogP of 9.60, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135214904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).