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

C22H19F4NO3S — CID 67133656

IUPAC[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(Cc2ccc(F)cc2)CC=C1
InChIInChI=1S/C22H19F4NO3S/c23-17-7-3-15(4-8-17)14-27-12-1-2-19(30-21(28)29)20(27)31-13-11-22(25,26)16-5-9-18(24)10-6-16/h1-10H,11-14H2,(H,28,29)
InChIKeyBMAMRVXVNVTPNV-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.12
Rot. Bonds8

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

[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133656) has the molecular formula C22H19F4NO3S and a molecular weight of 453.46 g/mol. Its IUPAC name is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133656
Molecular FormulaC22H19F4NO3S
Molecular Weight453.46 g/mol
Exact Mass453.10
IUPAC Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(Cc2ccc(F)cc2)CC=C1
InChIInChI=1S/C22H19F4NO3S/c23-17-7-3-15(4-8-17)14-27-12-1-2-19(30-21(28)29)20(27)31-13-11-22(25,26)16-5-9-18(24)10-6-16/h1-10H,11-14H2,(H,28,29)
InChIKeyBMAMRVXVNVTPNV-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.12
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-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133656) is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(Cc2ccc(F)cc2)CC=C1.
What is the InChIKey of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is BMAMRVXVNVTPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3S/c23-17-7-3-15(4-8-17)14-27-12-1-2-19(30-21(28)29)20(27)31-13-11-22(25,26)16-5-9-18(24)10-6-16/h1-10H,11-14H2,(H,28,29).
What are the key properties of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 453.46 g/mol, XLogP of 6.12, 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-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).