5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol

C28H40FN3O — CID 53251381

IUPAC5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(F)cc(N4CCN(CCCCCO)CC4)n3)ccc21
InChIInChI=1S/C28H40FN3O/c1-27(2)10-11-28(3,4)24-18-21(8-9-23(24)27)25-19-22(29)20-26(30-25)32-15-13-31(14-16-32)12-6-5-7-17-33/h8-9,18-20,33H,5-7,10-17H2,1-4H3
InChIKeyDGUBVJPUZMEXJW-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.52
Rot. Bonds7

About 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol

5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol (PubChem CID 53251381) has the molecular formula C28H40FN3O and a molecular weight of 453.65 g/mol. Its IUPAC name is 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol
PubChem CID53251381
Molecular FormulaC28H40FN3O
Molecular Weight453.65 g/mol
Exact Mass453.32
IUPAC Name5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(F)cc(N4CCN(CCCCCO)CC4)n3)ccc21
InChIInChI=1S/C28H40FN3O/c1-27(2)10-11-28(3,4)24-18-21(8-9-23(24)27)25-19-22(29)20-26(30-25)32-15-13-31(14-16-32)12-6-5-7-17-33/h8-9,18-20,33H,5-7,10-17H2,1-4H3
InChIKeyDGUBVJPUZMEXJW-UHFFFAOYSA-N
XLogP5.52
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol?
The IUPAC name of 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol (CID 53251381) is 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol.
What is the SMILES notation for 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol?
The canonical SMILES for 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3cc(F)cc(N4CCN(CCCCCO)CC4)n3)ccc21.
What is the InChIKey of 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol?
The InChIKey is DGUBVJPUZMEXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O/c1-27(2)10-11-28(3,4)24-18-21(8-9-23(24)27)25-19-22(29)20-26(30-25)32-15-13-31(14-16-32)12-6-5-7-17-33/h8-9,18-20,33H,5-7,10-17H2,1-4H3.
What are the key properties of 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol?
5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol has a molecular weight of 453.65 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-fluoro-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]pentan-1-ol is sourced from PubChem (CID 53251381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).