[1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C24H23F4NO3S — CID 67134323

IUPAC[1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CCc1cccc(C(F)(F)F)c1)SC1=C(OC(=O)O)C=CCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H23F4NO3S/c1-16(7-8-17-4-2-5-19(14-17)24(26,27)28)33-22-21(32-23(30)31)6-3-13-29(22)15-18-9-11-20(25)12-10-18/h2-6,9-12,14,16H,7-8,13,15H2,1H3,(H,30,31)
InChIKeyGWLSGODAJHLONL-UHFFFAOYSA-N
MW481.51 g/mol
LogP6.83
Rot. Bonds8

About [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134323) has the molecular formula C24H23F4NO3S and a molecular weight of 481.51 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67134323
Molecular FormulaC24H23F4NO3S
Molecular Weight481.51 g/mol
Exact Mass481.13
IUPAC Name[1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CCc1cccc(C(F)(F)F)c1)SC1=C(OC(=O)O)C=CCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H23F4NO3S/c1-16(7-8-17-4-2-5-19(14-17)24(26,27)28)33-22-21(32-23(30)31)6-3-13-29(22)15-18-9-11-20(25)12-10-18/h2-6,9-12,14,16H,7-8,13,15H2,1H3,(H,30,31)
InChIKeyGWLSGODAJHLONL-UHFFFAOYSA-N
XLogP6.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67134323) is [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is CC(CCc1cccc(C(F)(F)F)c1)SC1=C(OC(=O)O)C=CCN1Cc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is GWLSGODAJHLONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO3S/c1-16(7-8-17-4-2-5-19(14-17)24(26,27)28)33-22-21(32-23(30)31)6-3-13-29(22)15-18-9-11-20(25)12-10-18/h2-6,9-12,14,16H,7-8,13,15H2,1H3,(H,30,31).
What are the key properties of [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 481.51 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).