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

C19H22F3NO3S — CID 67133583

IUPAC[1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate
SMILESCCCCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C19H22F3NO3S/c1-2-3-11-23-12-4-5-16(26-18(24)25)17(23)27-13-10-19(21,22)14-6-8-15(20)9-7-14/h4-9H,2-3,10-13H2,1H3,(H,24,25)
InChIKeyGFFIECWGDJWQTG-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.58
Rot. Bonds9

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

[1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133583) has the molecular formula C19H22F3NO3S and a molecular weight of 401.45 g/mol. Its IUPAC name is [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133583
Molecular FormulaC19H22F3NO3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name[1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate
SMILESCCCCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C19H22F3NO3S/c1-2-3-11-23-12-4-5-16(26-18(24)25)17(23)27-13-10-19(21,22)14-6-8-15(20)9-7-14/h4-9H,2-3,10-13H2,1H3,(H,24,25)
InChIKeyGFFIECWGDJWQTG-UHFFFAOYSA-N
XLogP5.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate (CID 67133583) is [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate is CCCCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is GFFIECWGDJWQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3S/c1-2-3-11-23-12-4-5-16(26-18(24)25)17(23)27-13-10-19(21,22)14-6-8-15(20)9-7-14/h4-9H,2-3,10-13H2,1H3,(H,24,25).
What are the key properties of [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
[1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 401.45 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).