2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine

C28H33FN2O2 — CID 68872828

IUPAC2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine
SMILESCCOc1cc(CN2CCC(c3ncccc3C)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN2O2/c1-4-32-25-17-21(18-26(33-5-2)27(25)22-8-10-24(29)11-9-22)19-31-15-12-23(13-16-31)28-20(3)7-6-14-30-28/h6-11,14,17-18,23H,4-5,12-13,15-16,19H2,1-3H3
InChIKeyURAFEDZVFYWWOJ-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.37
Rot. Bonds8

About 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine

2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine (PubChem CID 68872828) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine.

Molecular Properties

Compound Name2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine
PubChem CID68872828
Molecular FormulaC28H33FN2O2
Molecular Weight448.58 g/mol
Exact Mass448.25
IUPAC Name2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine
SMILESCCOc1cc(CN2CCC(c3ncccc3C)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN2O2/c1-4-32-25-17-21(18-26(33-5-2)27(25)22-8-10-24(29)11-9-22)19-31-15-12-23(13-16-31)28-20(3)7-6-14-30-28/h6-11,14,17-18,23H,4-5,12-13,15-16,19H2,1-3H3
InChIKeyURAFEDZVFYWWOJ-UHFFFAOYSA-N
XLogP6.37
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine?
The IUPAC name of 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine (CID 68872828) is 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine.
What is the SMILES notation for 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine?
The canonical SMILES for 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine is CCOc1cc(CN2CCC(c3ncccc3C)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine?
The InChIKey is URAFEDZVFYWWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O2/c1-4-32-25-17-21(18-26(33-5-2)27(25)22-8-10-24(29)11-9-22)19-31-15-12-23(13-16-31)28-20(3)7-6-14-30-28/h6-11,14,17-18,23H,4-5,12-13,15-16,19H2,1-3H3.
What are the key properties of 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine?
2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine has a molecular weight of 448.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine is sourced from PubChem (CID 68872828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).