4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol

C22H30FNO2 — CID 22005370

IUPAC4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol
SMILESCC(C)c1nc(C(C)C)c(CCCCO)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C22H30FNO2/c1-14(2)21-18(7-5-6-12-25)20(16-8-10-17(23)11-9-16)19(13-26)22(24-21)15(3)4/h8-11,14-15,25-26H,5-7,12-13H2,1-4H3
InChIKeyFEPCCUBKWYZMTI-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.94
Rot. Bonds8

About 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol

4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol (PubChem CID 22005370) has the molecular formula C22H30FNO2 and a molecular weight of 359.49 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol
PubChem CID22005370
Molecular FormulaC22H30FNO2
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Name4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol
SMILESCC(C)c1nc(C(C)C)c(CCCCO)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C22H30FNO2/c1-14(2)21-18(7-5-6-12-25)20(16-8-10-17(23)11-9-16)19(13-26)22(24-21)15(3)4/h8-11,14-15,25-26H,5-7,12-13H2,1-4H3
InChIKeyFEPCCUBKWYZMTI-UHFFFAOYSA-N
XLogP4.94
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol?
The IUPAC name of 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol (CID 22005370) is 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol?
The canonical SMILES for 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol is CC(C)c1nc(C(C)C)c(CCCCO)c(-c2ccc(F)cc2)c1CO.
What is the InChIKey of 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol?
The InChIKey is FEPCCUBKWYZMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO2/c1-14(2)21-18(7-5-6-12-25)20(16-8-10-17(23)11-9-16)19(13-26)22(24-21)15(3)4/h8-11,14-15,25-26H,5-7,12-13H2,1-4H3.
What are the key properties of 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol?
4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol has a molecular weight of 359.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol is sourced from PubChem (CID 22005370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).