[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

C23H28F2N2O2S — CID 58210787

IUPAC[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1
InChIInChI=1S/C23H28F2N2O2S/c1-4-17-12-11-16(2)27(14-17)22(28)21-10-5-7-18(26-21)15-30-20-9-6-8-19(13-20)29-23(3,24)25/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3
InChIKeyHPCAGZARHXWGQJ-UHFFFAOYSA-N
MW434.55 g/mol
LogP6.02
Rot. Bonds7

About [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (PubChem CID 58210787) has the molecular formula C23H28F2N2O2S and a molecular weight of 434.55 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
PubChem CID58210787
Molecular FormulaC23H28F2N2O2S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC Name[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1
InChIInChI=1S/C23H28F2N2O2S/c1-4-17-12-11-16(2)27(14-17)22(28)21-10-5-7-18(26-21)15-30-20-9-6-8-19(13-20)29-23(3,24)25/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3
InChIKeyHPCAGZARHXWGQJ-UHFFFAOYSA-N
XLogP6.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.02
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]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (CID 58210787) is [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is CCC1CCC(C)N(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]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The InChIKey is HPCAGZARHXWGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2S/c1-4-17-12-11-16(2)27(14-17)22(28)21-10-5-7-18(26-21)15-30-20-9-6-8-19(13-20)29-23(3,24)25/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3.
What are the key properties of [6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone has a molecular weight of 434.55 g/mol, XLogP of 6.02, 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]-(5-ethyl-2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).