4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one

C28H29ClFNO2 — CID 71366999

IUPAC4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one
SMILESO=C(CCC(F)N1CCC(C(O)(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H29ClFNO2/c29-25-13-11-23(12-14-25)28(33,22-9-5-2-6-10-22)24-17-19-31(20-18-24)27(30)16-15-26(32)21-7-3-1-4-8-21/h1-14,24,27,33H,15-20H2
InChIKeyWQZQMOPFOSDIRR-UHFFFAOYSA-N
MW466.00 g/mol
LogP6.25
Rot. Bonds8

About 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one

4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one (PubChem CID 71366999) has the molecular formula C28H29ClFNO2 and a molecular weight of 466.00 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one
PubChem CID71366999
Molecular FormulaC28H29ClFNO2
Molecular Weight466.00 g/mol
Exact Mass465.19
IUPAC Name4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one
SMILESO=C(CCC(F)N1CCC(C(O)(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H29ClFNO2/c29-25-13-11-23(12-14-25)28(33,22-9-5-2-6-10-22)24-17-19-31(20-18-24)27(30)16-15-26(32)21-7-3-1-4-8-21/h1-14,24,27,33H,15-20H2
InChIKeyWQZQMOPFOSDIRR-UHFFFAOYSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one?
The IUPAC name of 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one (CID 71366999) is 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one?
The canonical SMILES for 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one is O=C(CCC(F)N1CCC(C(O)(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one?
The InChIKey is WQZQMOPFOSDIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO2/c29-25-13-11-23(12-14-25)28(33,22-9-5-2-6-10-22)24-17-19-31(20-18-24)27(30)16-15-26(32)21-7-3-1-4-8-21/h1-14,24,27,33H,15-20H2.
What are the key properties of 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one?
4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one has a molecular weight of 466.00 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one is sourced from PubChem (CID 71366999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).