1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid

C24H27F4NO2S — CID 67133491

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CC3CCC2C3)C1SCCCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4NO2S/c25-20-12-15(11-19(13-20)24(26,27)28)3-2-8-32-22-21(23(30)31)4-1-7-29(22)14-18-10-16-5-6-17(18)9-16/h1,4,7,11-13,16-18,22H,2-3,5-6,8-10,14H2,(H,30,31)
InChIKeyXNLPKYCRWZMBEN-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.11
Rot. Bonds8

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid

1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133491) has the molecular formula C24H27F4NO2S and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133491
Molecular FormulaC24H27F4NO2S
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CC3CCC2C3)C1SCCCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4NO2S/c25-20-12-15(11-19(13-20)24(26,27)28)3-2-8-32-22-21(23(30)31)4-1-7-29(22)14-18-10-16-5-6-17(18)9-16/h1,4,7,11-13,16-18,22H,2-3,5-6,8-10,14H2,(H,30,31)
InChIKeyXNLPKYCRWZMBEN-UHFFFAOYSA-N
XLogP6.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133491) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(CC2CC3CCC2C3)C1SCCCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is XNLPKYCRWZMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO2S/c25-20-12-15(11-19(13-20)24(26,27)28)3-2-8-32-22-21(23(30)31)4-1-7-29(22)14-18-10-16-5-6-17(18)9-16/h1,4,7,11-13,16-18,22H,2-3,5-6,8-10,14H2,(H,30,31).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).