[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate

C23H25ClFNO3 — CID 23364995

IUPAC[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25ClFNO3/c1-17(27)29-23(19-6-8-20(24)9-7-19)12-15-26(16-13-23)14-2-3-22(28)18-4-10-21(25)11-5-18/h4-11H,2-3,12-16H2,1H3
InChIKeyDQMKFVKNNDMGTA-UHFFFAOYSA-N
MW417.91 g/mol
LogP5.00
Rot. Bonds7

About [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate

[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate (PubChem CID 23364995) has the molecular formula C23H25ClFNO3 and a molecular weight of 417.91 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate
PubChem CID23364995
Molecular FormulaC23H25ClFNO3
Molecular Weight417.91 g/mol
Exact Mass417.15
IUPAC Name[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25ClFNO3/c1-17(27)29-23(19-6-8-20(24)9-7-19)12-15-26(16-13-23)14-2-3-22(28)18-4-10-21(25)11-5-18/h4-11H,2-3,12-16H2,1H3
InChIKeyDQMKFVKNNDMGTA-UHFFFAOYSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate?
The IUPAC name of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate (CID 23364995) is [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate.
What is the SMILES notation for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate?
The canonical SMILES for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate is CC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate?
The InChIKey is DQMKFVKNNDMGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO3/c1-17(27)29-23(19-6-8-20(24)9-7-19)12-15-26(16-13-23)14-2-3-22(28)18-4-10-21(25)11-5-18/h4-11H,2-3,12-16H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate?
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate has a molecular weight of 417.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate is sourced from PubChem (CID 23364995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).