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

C23H22F3NO3S — CID 67134148

IUPAC[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1cccc(CN2CC=CC(OC(=O)O)=C2SCCC(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22F3NO3S/c1-16-4-2-5-17(14-16)15-27-12-3-6-20(30-22(28)29)21(27)31-13-11-23(25,26)18-7-9-19(24)10-8-18/h2-10,14H,11-13,15H2,1H3,(H,28,29)
InChIKeyQXDRJUNWGPENRT-UHFFFAOYSA-N
MW449.49 g/mol
LogP6.28
Rot. Bonds8

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

[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134148) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67134148
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1cccc(CN2CC=CC(OC(=O)O)=C2SCCC(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22F3NO3S/c1-16-4-2-5-17(14-16)15-27-12-3-6-20(30-22(28)29)21(27)31-13-11-23(25,26)18-7-9-19(24)10-8-18/h2-10,14H,11-13,15H2,1H3,(H,28,29)
InChIKeyQXDRJUNWGPENRT-UHFFFAOYSA-N
XLogP6.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 56.28
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-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67134148) is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is Cc1cccc(CN2CC=CC(OC(=O)O)=C2SCCC(F)(F)c2ccc(F)cc2)c1.
What is the InChIKey of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is QXDRJUNWGPENRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-16-4-2-5-17(14-16)15-27-12-3-6-20(30-22(28)29)21(27)31-13-11-23(25,26)18-7-9-19(24)10-8-18/h2-10,14H,11-13,15H2,1H3,(H,28,29).
What are the key properties of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 449.49 g/mol, XLogP of 6.28, 8 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-methylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).