[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C22H20F3NO3S — CID 67133466

IUPAC[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cc(F)cc(F)c2)CC=C1
InChIInChI=1S/C22H20F3NO3S/c23-17-7-5-15(6-8-17)3-2-10-30-21-20(29-22(27)28)4-1-9-26(21)14-16-11-18(24)13-19(25)12-16/h1,4-8,11-13H,2-3,9-10,14H2,(H,27,28)
InChIKeyIPYDHHFJDDHBMA-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.71
Rot. Bonds8

About [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133466) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133466
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cc(F)cc(F)c2)CC=C1
InChIInChI=1S/C22H20F3NO3S/c23-17-7-5-15(6-8-17)3-2-10-30-21-20(29-22(27)28)4-1-9-26(21)14-16-11-18(24)13-19(25)12-16/h1,4-8,11-13H,2-3,9-10,14H2,(H,27,28)
InChIKeyIPYDHHFJDDHBMA-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133466) is [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cc(F)cc(F)c2)CC=C1.
What is the InChIKey of [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is IPYDHHFJDDHBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c23-17-7-5-15(6-8-17)3-2-10-30-21-20(29-22(27)28)4-1-9-26(21)14-16-11-18(24)13-19(25)12-16/h1,4-8,11-13H,2-3,9-10,14H2,(H,27,28).
What are the key properties of [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 435.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).