1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid

C19H22F3NO2S — CID 67133582

IUPAC1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
SMILESCCCCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C19H22F3NO2S/c1-2-3-11-23-12-4-5-16(18(24)25)17(23)26-13-10-19(21,22)14-6-8-15(20)9-7-14/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,24,25)
InChIKeyKHCUSZYMKUBSJM-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.01
Rot. Bonds9

About 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid

1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid (PubChem CID 67133582) has the molecular formula C19H22F3NO2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
PubChem CID67133582
Molecular FormulaC19H22F3NO2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
SMILESCCCCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C19H22F3NO2S/c1-2-3-11-23-12-4-5-16(18(24)25)17(23)26-13-10-19(21,22)14-6-8-15(20)9-7-14/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,24,25)
InChIKeyKHCUSZYMKUBSJM-UHFFFAOYSA-N
XLogP5.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid (CID 67133582) is 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid is CCCCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
The InChIKey is KHCUSZYMKUBSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2S/c1-2-3-11-23-12-4-5-16(18(24)25)17(23)26-13-10-19(21,22)14-6-8-15(20)9-7-14/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,24,25).
What are the key properties of 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).