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

C22H26F2N2O2S — CID 58211617

IUPAC[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1
InChIInChI=1S/C22H26F2N2O2S/c1-21(2)11-6-12-26(15-21)20(27)19-10-4-7-16(25-19)14-29-18-9-5-8-17(13-18)28-22(3,23)24/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3
InChIKeyWENBHCFWHXSPRT-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.63
Rot. Bonds6

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

[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 58211617) has the molecular formula C22H26F2N2O2S and a molecular weight of 420.53 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
PubChem CID58211617
Molecular FormulaC22H26F2N2O2S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1
InChIInChI=1S/C22H26F2N2O2S/c1-21(2)11-6-12-26(15-21)20(27)19-10-4-7-16(25-19)14-29-18-9-5-8-17(13-18)28-22(3,23)24/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3
InChIKeyWENBHCFWHXSPRT-UHFFFAOYSA-N
XLogP5.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.63
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]-(3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone (CID 58211617) is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone is CC1(C)CCCN(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1.
What is the InChIKey of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is WENBHCFWHXSPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S/c1-21(2)11-6-12-26(15-21)20(27)19-10-4-7-16(25-19)14-29-18-9-5-8-17(13-18)28-22(3,23)24/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3.
What are the key properties of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone?
[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 420.53 g/mol, XLogP of 5.63, 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]-(3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).