N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide

C32H44FNO — CID 134245530

IUPACN-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCc1ccc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)cc1
InChIInChI=1S/C32H44FNO/c1-4-6-7-9-25-11-13-27(14-12-25)15-16-28-19-22-30(31(33)24-28)29-20-17-26(18-21-29)10-8-23-34(3)32(35)5-2/h5,17-22,24-25,27H,2,4,6-16,23H2,1,3H3
InChIKeyBECCJJSMCCISKV-UHFFFAOYSA-N
MW477.71 g/mol
LogP8.39
Rot. Bonds13

About N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide

N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide (PubChem CID 134245530) has the molecular formula C32H44FNO and a molecular weight of 477.71 g/mol. Its IUPAC name is N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide
PubChem CID134245530
Molecular FormulaC32H44FNO
Molecular Weight477.71 g/mol
Exact Mass477.34
IUPAC NameN-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCc1ccc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)cc1
InChIInChI=1S/C32H44FNO/c1-4-6-7-9-25-11-13-27(14-12-25)15-16-28-19-22-30(31(33)24-28)29-20-17-26(18-21-29)10-8-23-34(3)32(35)5-2/h5,17-22,24-25,27H,2,4,6-16,23H2,1,3H3
InChIKeyBECCJJSMCCISKV-UHFFFAOYSA-N
XLogP8.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 58.39
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-methyl-N-[3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
CID 134245407
N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide
CID 135214904
N-methyl-N-[3-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]propyl]prop-2-enamide
CID 134245513
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 139724343
3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218621
N-[3-[6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl]propyl]prop-2-enamide
CID 134244287
N-[3-[4-(4-butoxyphenyl)phenyl]propyl]-N-methylprop-2-enamide
CID 134246358
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
N-methyl-N-[[4-(4-pentylcyclohexyl)phenyl]methyl]prop-2-enamide
CID 134245404

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide?
The IUPAC name of N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide (CID 134245530) is N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCCc1ccc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)cc1.
What is the InChIKey of N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide?
The InChIKey is BECCJJSMCCISKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FNO/c1-4-6-7-9-25-11-13-27(14-12-25)15-16-28-19-22-30(31(33)24-28)29-20-17-26(18-21-29)10-8-23-34(3)32(35)5-2/h5,17-22,24-25,27H,2,4,6-16,23H2,1,3H3.
What are the key properties of N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide?
N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide has a molecular weight of 477.71 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide is sourced from PubChem (CID 134245530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).