1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol

C31H31ClN2O2 — CID 71028852

IUPAC1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol
SMILESCc1cc(-c2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C31H31ClN2O2/c1-23-21-25(29-13-9-26(22-33-29)24-7-11-28(32)12-8-24)10-14-30(23)36-20-19-34-17-15-31(35,16-18-34)27-5-3-2-4-6-27/h2-14,21-22,35H,15-20H2,1H3
InChIKeyRWRRWCUWSJZXHI-UHFFFAOYSA-N
MW499.05 g/mol
LogP6.74
Rot. Bonds7

About 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol

1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol (PubChem CID 71028852) has the molecular formula C31H31ClN2O2 and a molecular weight of 499.05 g/mol. Its IUPAC name is 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol
PubChem CID71028852
Molecular FormulaC31H31ClN2O2
Molecular Weight499.05 g/mol
Exact Mass498.21
IUPAC Name1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol
SMILESCc1cc(-c2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C31H31ClN2O2/c1-23-21-25(29-13-9-26(22-33-29)24-7-11-28(32)12-8-24)10-14-30(23)36-20-19-34-17-15-31(35,16-18-34)27-5-3-2-4-6-27/h2-14,21-22,35H,15-20H2,1H3
InChIKeyRWRRWCUWSJZXHI-UHFFFAOYSA-N
XLogP6.74
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol (CID 71028852) is 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol is Cc1cc(-c2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
The InChIKey is RWRRWCUWSJZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O2/c1-23-21-25(29-13-9-26(22-33-29)24-7-11-28(32)12-8-24)10-14-30(23)36-20-19-34-17-15-31(35,16-18-34)27-5-3-2-4-6-27/h2-14,21-22,35H,15-20H2,1H3.
What are the key properties of 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol has a molecular weight of 499.05 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(4-chlorophenyl)-2-pyridinyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 71028852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).