N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide

C27H40FNO — CID 134244380

IUPACN-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F
InChIInChI=1S/C27H40FNO/c1-4-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-26(25(28)19-24)29(3)27(30)5-2/h5,17-23H,2,4,6-16H2,1,3H3
InChIKeyVKRQJFPAYNPAPY-UHFFFAOYSA-N
MW413.62 g/mol
LogP7.64
Rot. Bonds8

About N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide

N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide (PubChem CID 134244380) has the molecular formula C27H40FNO and a molecular weight of 413.62 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide
PubChem CID134244380
Molecular FormulaC27H40FNO
Molecular Weight413.62 g/mol
Exact Mass413.31
IUPAC NameN-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F
InChIInChI=1S/C27H40FNO/c1-4-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-26(25(28)19-24)29(3)27(30)5-2/h5,17-23H,2,4,6-16H2,1,3H3
InChIKeyVKRQJFPAYNPAPY-UHFFFAOYSA-N
XLogP7.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.62
LogP ≤ 57.64
H-Bond Donors ≤ 50
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-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]prop-2-enamide
CID 134245752
N-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]prop-2-enamide
CID 135214922
N-methyl-N-[[4-(4-pentylcyclohexyl)phenyl]methyl]prop-2-enamide
CID 134245404
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
CID 19101207
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-[[4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]amino]prop-2-en-1-ol
CID 135218652
N-methyl-N-[3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
CID 134245407
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide (CID 134244380) is N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F.
What is the InChIKey of N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is VKRQJFPAYNPAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FNO/c1-4-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-26(25(28)19-24)29(3)27(30)5-2/h5,17-23H,2,4,6-16H2,1,3H3.
What are the key properties of N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide?
N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 413.62 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 134244380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).