[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate

C30H33F2NO2 — CID 53320075

IUPAC[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate
SMILESCC(=O)OC1(c2ccc(C)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2NO2/c1-22-5-11-26(12-6-22)30(35-23(2)34)17-20-33(21-18-30)19-3-4-29(24-7-13-27(31)14-8-24)25-9-15-28(32)16-10-25/h5-16,29H,3-4,17-21H2,1-2H3
InChIKeyIKXRIKJMBBLKMW-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.74
Rot. Bonds8

About [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate

[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate (PubChem CID 53320075) has the molecular formula C30H33F2NO2 and a molecular weight of 477.60 g/mol. Its IUPAC name is [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate
PubChem CID53320075
Molecular FormulaC30H33F2NO2
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate
SMILESCC(=O)OC1(c2ccc(C)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2NO2/c1-22-5-11-26(12-6-22)30(35-23(2)34)17-20-33(21-18-30)19-3-4-29(24-7-13-27(31)14-8-24)25-9-15-28(32)16-10-25/h5-16,29H,3-4,17-21H2,1-2H3
InChIKeyIKXRIKJMBBLKMW-UHFFFAOYSA-N
XLogP6.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate?
The IUPAC name of [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate (CID 53320075) is [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate.
What is the SMILES notation for [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate?
The canonical SMILES for [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate is CC(=O)OC1(c2ccc(C)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate?
The InChIKey is IKXRIKJMBBLKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO2/c1-22-5-11-26(12-6-22)30(35-23(2)34)17-20-33(21-18-30)19-3-4-29(24-7-13-27(31)14-8-24)25-9-15-28(32)16-10-25/h5-16,29H,3-4,17-21H2,1-2H3.
What are the key properties of [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate?
[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate has a molecular weight of 477.60 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate is sourced from PubChem (CID 53320075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).