N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide

C33H37F3N2O2 — CID 142926176

IUPACN-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(C2CCN(CCCCC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C33H37F3N2O2/c1-22(2)33(40)37-30-21-26(10-15-29(30)36)23-16-19-38(20-17-23)18-4-3-5-31(39)32(24-6-11-27(34)12-7-24)25-8-13-28(35)14-9-25/h6-15,21-23,32H,3-5,16-20H2,1-2H3,(H,37,40)
InChIKeyPYOULXZZOUFZLJ-UHFFFAOYSA-N
MW550.67 g/mol
LogP7.45
Rot. Bonds11

About N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide

N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide (PubChem CID 142926176) has the molecular formula C33H37F3N2O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide
PubChem CID142926176
Molecular FormulaC33H37F3N2O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC NameN-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(C2CCN(CCCCC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C33H37F3N2O2/c1-22(2)33(40)37-30-21-26(10-15-29(30)36)23-16-19-38(20-17-23)18-4-3-5-31(39)32(24-6-11-27(34)12-7-24)25-8-13-28(35)14-9-25/h6-15,21-23,32H,3-5,16-20H2,1-2H3,(H,37,40)
InChIKeyPYOULXZZOUFZLJ-UHFFFAOYSA-N
XLogP7.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-5-piperidin-4-ylphenyl)-2-methylpropanamide
CID 18446856
N-[3-[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049378
N-[3-[1-[3-[[2,2-bis(4-chlorophenyl)acetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide;N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)acetyl]amino]propyl]piperidin-4-yl]-2,4-difluorophenyl]-2-methylpropanamide;N-[3-[1-[3-[[2,2-bis(4-fluorophenyl)acetyl]amino]propyl]piperidin-4-yl]-4-fluorophenyl]-2-methylpropanamide
CID 158942124
N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048891
N-[3-[1-[6-(4-fluorophenoxy)-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048856
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
N-[3-[1-[3-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048940
2-(4-fluorophenyl)-5-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylpentanoate
CID 22725373
N-[2-[1-[6-(2-fluorophenyl)-6-hydroxyhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 91504187
[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate
CID 20723004
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide?
The IUPAC name of N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide (CID 142926176) is N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cc(C2CCN(CCCCC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide?
The InChIKey is PYOULXZZOUFZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O2/c1-22(2)33(40)37-30-21-26(10-15-29(30)36)23-16-19-38(20-17-23)18-4-3-5-31(39)32(24-6-11-27(34)12-7-24)25-8-13-28(35)14-9-25/h6-15,21-23,32H,3-5,16-20H2,1-2H3,(H,37,40).
What are the key properties of N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide?
N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide has a molecular weight of 550.67 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[6,6-bis(4-fluorophenyl)-5-oxohexyl]piperidin-4-yl]-2-fluorophenyl]-2-methylpropanamide is sourced from PubChem (CID 142926176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).