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

C23H23F2NO3S — CID 67133754

IUPAC[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CCc1cccc(F)c1)SC1=C(OC(=O)O)C=CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H23F2NO3S/c1-16(7-8-17-4-2-5-20(25)14-17)30-22-21(29-23(27)28)6-3-13-26(22)15-18-9-11-19(24)12-10-18/h2-6,9-12,14,16H,7-8,13,15H2,1H3,(H,27,28)
InChIKeyPGNBJZFDNDINJD-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.95
Rot. Bonds8

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

[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133754) has the molecular formula C23H23F2NO3S and a molecular weight of 431.50 g/mol. Its IUPAC name is [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133754
Molecular FormulaC23H23F2NO3S
Molecular Weight431.50 g/mol
Exact Mass431.14
IUPAC Name[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CCc1cccc(F)c1)SC1=C(OC(=O)O)C=CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H23F2NO3S/c1-16(7-8-17-4-2-5-20(25)14-17)30-22-21(29-23(27)28)6-3-13-26(22)15-18-9-11-19(24)12-10-18/h2-6,9-12,14,16H,7-8,13,15H2,1H3,(H,27,28)
InChIKeyPGNBJZFDNDINJD-UHFFFAOYSA-N
XLogP5.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133754) is [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is CC(CCc1cccc(F)c1)SC1=C(OC(=O)O)C=CCN1Cc1ccc(F)cc1.
What is the InChIKey of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is PGNBJZFDNDINJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3S/c1-16(7-8-17-4-2-5-20(25)14-17)30-22-21(29-23(27)28)6-3-13-26(22)15-18-9-11-19(24)12-10-18/h2-6,9-12,14,16H,7-8,13,15H2,1H3,(H,27,28).
What are the key properties of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate?
[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 431.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).