(3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone

C24H32FN3O2 — CID 155062473

IUPAC(3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCC(F)(CNCCOc3cccc(C)n3)CC2)ccc1C
InChIInChI=1S/C24H32FN3O2/c1-4-20-16-21(9-8-18(20)2)23(29)28-13-10-24(25,11-14-28)17-26-12-15-30-22-7-5-6-19(3)27-22/h5-9,16,26H,4,10-15,17H2,1-3H3
InChIKeySLMMFUFQOTWBTP-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.87
Rot. Bonds8

About (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone

(3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone (PubChem CID 155062473) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
PubChem CID155062473
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name(3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCC(F)(CNCCOc3cccc(C)n3)CC2)ccc1C
InChIInChI=1S/C24H32FN3O2/c1-4-20-16-21(9-8-18(20)2)23(29)28-13-10-24(25,11-14-28)17-26-12-15-30-22-7-5-6-19(3)27-22/h5-9,16,26H,4,10-15,17H2,1-3H3
InChIKeySLMMFUFQOTWBTP-UHFFFAOYSA-N
XLogP3.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.87
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 (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone (CID 155062473) is (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone is CCc1cc(C(=O)N2CCC(F)(CNCCOc3cccc(C)n3)CC2)ccc1C.
What is the InChIKey of (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is SLMMFUFQOTWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-4-20-16-21(9-8-18(20)2)23(29)28-13-10-24(25,11-14-28)17-26-12-15-30-22-7-5-6-19(3)27-22/h5-9,16,26H,4,10-15,17H2,1-3H3.
What are the key properties of (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
(3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-methylphenyl)-[4-fluoro-4-[[2-[(6-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155062473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).