N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide

C30H38F3NO2 — CID 134244884

IUPACN-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1ccc(OC(F)(F)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1F
InChIInChI=1S/C30H38F3NO2/c1-3-5-6-8-22-10-12-23(13-11-22)24-14-17-26(18-15-24)30(32,33)36-27-19-16-25(28(31)21-27)9-7-20-34-29(35)4-2/h4,14-19,21-23H,2-3,5-13,20H2,1H3,(H,34,35)
InChIKeyZDYHYWJCPKMMIS-UHFFFAOYSA-N
MW501.63 g/mol
LogP8.04
Rot. Bonds13

About N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide

N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide (PubChem CID 134244884) has the molecular formula C30H38F3NO2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide
PubChem CID134244884
Molecular FormulaC30H38F3NO2
Molecular Weight501.63 g/mol
Exact Mass501.29
IUPAC NameN-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1ccc(OC(F)(F)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1F
InChIInChI=1S/C30H38F3NO2/c1-3-5-6-8-22-10-12-23(13-11-22)24-14-17-26(18-15-24)30(32,33)36-27-19-16-25(28(31)21-27)9-7-20-34-29(35)4-2/h4,14-19,21-23H,2-3,5-13,20H2,1H3,(H,34,35)
InChIKeyZDYHYWJCPKMMIS-UHFFFAOYSA-N
XLogP8.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
CID 135214795
N-[3-[6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl]propyl]prop-2-enamide
CID 134244287
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
N-[2-[4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]ethyl]prop-2-enamide
CID 142281906
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2,6-dimethylphenol
CID 121323745
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol
CID 121323756
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694
1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene
CID 20705608
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol
CID 121323753

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide (CID 134244884) is N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide is C=CC(=O)NCCCc1ccc(OC(F)(F)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1F.
What is the InChIKey of N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide?
The InChIKey is ZDYHYWJCPKMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3NO2/c1-3-5-6-8-22-10-12-23(13-11-22)24-14-17-26(18-15-24)30(32,33)36-27-19-16-25(28(31)21-27)9-7-20-34-29(35)4-2/h4,14-19,21-23H,2-3,5-13,20H2,1H3,(H,34,35).
What are the key properties of N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide?
N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide has a molecular weight of 501.63 g/mol, XLogP of 8.04, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide is sourced from PubChem (CID 134244884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).