[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

C26H26F2N2O2 — CID 58210616

IUPAC[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(F)(F)c1cccc(OCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C26H26F2N2O2/c1-26(27,28)21-9-5-11-23(17-21)32-18-22-10-6-12-24(29-22)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19/h2-12,17,20H,13-16,18H2,1H3
InChIKeyBHYOVPZVBSFKAN-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.79
Rot. Bonds6

About [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 58210616) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID58210616
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(F)(F)c1cccc(OCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C26H26F2N2O2/c1-26(27,28)21-9-5-11-23(17-21)32-18-22-10-6-12-24(29-22)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19/h2-12,17,20H,13-16,18H2,1H3
InChIKeyBHYOVPZVBSFKAN-UHFFFAOYSA-N
XLogP5.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 58210616) is [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is CC(F)(F)c1cccc(OCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.
What is the InChIKey of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is BHYOVPZVBSFKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-26(27,28)21-9-5-11-23(17-21)32-18-22-10-6-12-24(29-22)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19/h2-12,17,20H,13-16,18H2,1H3.
What are the key properties of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 436.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).