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

C21H24F2N2O2S — CID 58210888

IUPAC[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)CC1
InChIInChI=1S/C21H24F2N2O2S/c1-15-9-11-25(12-10-15)20(26)19-8-3-5-16(24-19)14-28-18-7-4-6-17(13-18)27-21(2,22)23/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyNZXQVFGSSVLIGH-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.24
Rot. Bonds6

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

[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58210888) has the molecular formula C21H24F2N2O2S and a molecular weight of 406.50 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58210888
Molecular FormulaC21H24F2N2O2S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)CC1
InChIInChI=1S/C21H24F2N2O2S/c1-15-9-11-25(12-10-15)20(26)19-8-3-5-16(24-19)14-28-18-7-4-6-17(13-18)27-21(2,22)23/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyNZXQVFGSSVLIGH-UHFFFAOYSA-N
XLogP5.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.24
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-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58210888) is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)CC1.
What is the InChIKey of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is NZXQVFGSSVLIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2S/c1-15-9-11-25(12-10-15)20(26)19-8-3-5-16(24-19)14-28-18-7-4-6-17(13-18)27-21(2,22)23/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 406.50 g/mol, XLogP of 5.24, 6 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-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).