[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

C26H26F2N2O2S — CID 58210933

IUPAC[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C26H26F2N2O2S/c1-26(27,28)32-22-10-6-11-23(17-22)33-18-21-9-5-12-24(29-21)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19/h2-12,17,20H,13-16,18H2,1H3
InChIKeyYLZLMJOICIOTME-UHFFFAOYSA-N
MW468.57 g/mol
LogP6.39
Rot. Bonds7

About [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 58210933) has the molecular formula C26H26F2N2O2S and a molecular weight of 468.57 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID58210933
Molecular FormulaC26H26F2N2O2S
Molecular Weight468.57 g/mol
Exact Mass468.17
IUPAC Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C26H26F2N2O2S/c1-26(27,28)32-22-10-6-11-23(17-22)33-18-21-9-5-12-24(29-21)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19/h2-12,17,20H,13-16,18H2,1H3
InChIKeyYLZLMJOICIOTME-UHFFFAOYSA-N
XLogP6.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 58210933) is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is CC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.
What is the InChIKey of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is YLZLMJOICIOTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2S/c1-26(27,28)32-22-10-6-11-23(17-22)33-18-21-9-5-12-24(29-21)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-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 468.57 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).