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

C22H21F2NO3S — CID 67133779

IUPAC[1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccccc2F)CC=C1
InChIInChI=1S/C22H21F2NO3S/c23-18-11-9-16(10-12-18)5-4-14-29-21-20(28-22(26)27)8-3-13-25(21)15-17-6-1-2-7-19(17)24/h1-3,6-12H,4-5,13-15H2,(H,26,27)
InChIKeyBXNQUWWLKVYUKE-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.57
Rot. Bonds8

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

[1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133779) has the molecular formula C22H21F2NO3S and a molecular weight of 417.48 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133779
Molecular FormulaC22H21F2NO3S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccccc2F)CC=C1
InChIInChI=1S/C22H21F2NO3S/c23-18-11-9-16(10-12-18)5-4-14-29-21-20(28-22(26)27)8-3-13-25(21)15-17-6-1-2-7-19(17)24/h1-3,6-12H,4-5,13-15H2,(H,26,27)
InChIKeyBXNQUWWLKVYUKE-UHFFFAOYSA-N
XLogP5.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.57
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-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133779) is [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccccc2F)CC=C1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is BXNQUWWLKVYUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3S/c23-18-11-9-16(10-12-18)5-4-14-29-21-20(28-22(26)27)8-3-13-25(21)15-17-6-1-2-7-19(17)24/h1-3,6-12H,4-5,13-15H2,(H,26,27).
What are the key properties of [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 417.48 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).