[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate

C20H24F3NO3S — CID 67133592

IUPAC[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)CCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H24F3NO3S/c1-14(2)9-12-24-11-3-4-17(27-19(25)26)18(24)28-13-10-20(22,23)15-5-7-16(21)8-6-15/h3-8,14H,9-13H2,1-2H3,(H,25,26)
InChIKeyYTQPRVPXBJVPNR-UHFFFAOYSA-N
MW415.48 g/mol
LogP5.82
Rot. Bonds9

About [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate

[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133592) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133592
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)CCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H24F3NO3S/c1-14(2)9-12-24-11-3-4-17(27-19(25)26)18(24)28-13-10-20(22,23)15-5-7-16(21)8-6-15/h3-8,14H,9-13H2,1-2H3,(H,25,26)
InChIKeyYTQPRVPXBJVPNR-UHFFFAOYSA-N
XLogP5.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67133592) is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate is CC(C)CCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is YTQPRVPXBJVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-14(2)9-12-24-11-3-4-17(27-19(25)26)18(24)28-13-10-20(22,23)15-5-7-16(21)8-6-15/h3-8,14H,9-13H2,1-2H3,(H,25,26).
What are the key properties of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 415.48 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).