4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol

C27H29ClFNO2 — CID 23365004

IUPAC4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCCC(O)(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29ClFNO2/c28-24-11-7-21(8-12-24)26(31)16-19-30(20-17-26)18-4-15-27(32,22-5-2-1-3-6-22)23-9-13-25(29)14-10-23/h1-3,5-14,31-32H,4,15-20H2
InChIKeyXKDHFCKBUJYCEY-UHFFFAOYSA-N
MW453.99 g/mol
LogP5.48
Rot. Bonds7

About 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol (PubChem CID 23365004) has the molecular formula C27H29ClFNO2 and a molecular weight of 453.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol
PubChem CID23365004
Molecular FormulaC27H29ClFNO2
Molecular Weight453.99 g/mol
Exact Mass453.19
IUPAC Name4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCCC(O)(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29ClFNO2/c28-24-11-7-21(8-12-24)26(31)16-19-30(20-17-26)18-4-15-27(32,22-5-2-1-3-6-22)23-9-13-25(29)14-10-23/h1-3,5-14,31-32H,4,15-20H2
InChIKeyXKDHFCKBUJYCEY-UHFFFAOYSA-N
XLogP5.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol (CID 23365004) is 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CCCC(O)(c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol?
The InChIKey is XKDHFCKBUJYCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO2/c28-24-11-7-21(8-12-24)26(31)16-19-30(20-17-26)18-4-15-27(32,22-5-2-1-3-6-22)23-9-13-25(29)14-10-23/h1-3,5-14,31-32H,4,15-20H2.
What are the key properties of 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol has a molecular weight of 453.99 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-4-phenylbutyl]piperidin-4-ol is sourced from PubChem (CID 23365004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).