4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one

C23H27ClFNO3 — CID 69405262

IUPAC4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one
SMILESCCOc1cc(C(CC(C)=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1F
InChIInChI=1S/C23H27ClFNO3/c1-3-29-22-15-17(4-9-20(22)25)21(14-16(2)27)26-12-10-23(28,11-13-26)18-5-7-19(24)8-6-18/h4-9,15,21,28H,3,10-14H2,1-2H3
InChIKeyFHBCBKNNMLPYRY-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.88
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one (PubChem CID 69405262) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one
PubChem CID69405262
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one
SMILESCCOc1cc(C(CC(C)=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1F
InChIInChI=1S/C23H27ClFNO3/c1-3-29-22-15-17(4-9-20(22)25)21(14-16(2)27)26-12-10-23(28,11-13-26)18-5-7-19(24)8-6-18/h4-9,15,21,28H,3,10-14H2,1-2H3
InChIKeyFHBCBKNNMLPYRY-UHFFFAOYSA-N
XLogP4.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one (CID 69405262) is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one is CCOc1cc(C(CC(C)=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1F.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one?
The InChIKey is FHBCBKNNMLPYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-3-29-22-15-17(4-9-20(22)25)21(14-16(2)27)26-12-10-23(28,11-13-26)18-5-7-19(24)8-6-18/h4-9,15,21,28H,3,10-14H2,1-2H3.
What are the key properties of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one?
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one has a molecular weight of 419.92 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(3-ethoxy-4-fluorophenyl)butan-2-one is sourced from PubChem (CID 69405262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).