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

C22H21F2NO3S — CID 67133897

IUPAC[1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cccc(F)c2)CC=C1
InChIInChI=1S/C22H21F2NO3S/c23-18-10-8-16(9-11-18)5-3-13-29-21-20(28-22(26)27)7-2-12-25(21)15-17-4-1-6-19(24)14-17/h1-2,4,6-11,14H,3,5,12-13,15H2,(H,26,27)
InChIKeySYEKHVORQCSANP-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.57
Rot. Bonds8

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

[1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133897) has the molecular formula C22H21F2NO3S and a molecular weight of 417.48 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133897
Molecular FormulaC22H21F2NO3S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cccc(F)c2)CC=C1
InChIInChI=1S/C22H21F2NO3S/c23-18-10-8-16(9-11-18)5-3-13-29-21-20(28-22(26)27)7-2-12-25(21)15-17-4-1-6-19(24)14-17/h1-2,4,6-11,14H,3,5,12-13,15H2,(H,26,27)
InChIKeySYEKHVORQCSANP-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-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133897) is [1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cccc(F)c2)CC=C1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is SYEKHVORQCSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3S/c23-18-10-8-16(9-11-18)5-3-13-29-21-20(28-22(26)27)7-2-12-25(21)15-17-4-1-6-19(24)14-17/h1-2,4,6-11,14H,3,5,12-13,15H2,(H,26,27).
What are the key properties of [1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-[(3-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-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).