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

C24H24F3NO3S — CID 67134336

IUPAC[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1cc(C)cc(CN2CC=CC(OC(=O)O)=C2SCCC(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C24H24F3NO3S/c1-16-12-17(2)14-18(13-16)15-28-10-3-4-21(31-23(29)30)22(28)32-11-9-24(26,27)19-5-7-20(25)8-6-19/h3-8,12-14H,9-11,15H2,1-2H3,(H,29,30)
InChIKeySYLLRMCJQUPGDH-UHFFFAOYSA-N
MW463.52 g/mol
LogP6.59
Rot. Bonds8

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

[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134336) has the molecular formula C24H24F3NO3S and a molecular weight of 463.52 g/mol. Its IUPAC name is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67134336
Molecular FormulaC24H24F3NO3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1cc(C)cc(CN2CC=CC(OC(=O)O)=C2SCCC(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C24H24F3NO3S/c1-16-12-17(2)14-18(13-16)15-28-10-3-4-21(31-23(29)30)22(28)32-11-9-24(26,27)19-5-7-20(25)8-6-19/h3-8,12-14H,9-11,15H2,1-2H3,(H,29,30)
InChIKeySYLLRMCJQUPGDH-UHFFFAOYSA-N
XLogP6.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.59
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-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67134336) is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is Cc1cc(C)cc(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-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is SYLLRMCJQUPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3S/c1-16-12-17(2)14-18(13-16)15-28-10-3-4-21(31-23(29)30)22(28)32-11-9-24(26,27)19-5-7-20(25)8-6-19/h3-8,12-14H,9-11,15H2,1-2H3,(H,29,30).
What are the key properties of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 463.52 g/mol, XLogP of 6.59, 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-[(3,5-dimethylphenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).