4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide

C20H23F3N2OS — CID 90189451

IUPAC4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc(SCCC(F)(F)c2ccc(F)cc2)ccn1
InChIInChI=1S/C20H23F3N2OS/c1-14(2)7-10-25-19(26)18-13-17(8-11-24-18)27-12-9-20(22,23)15-3-5-16(21)6-4-15/h3-6,8,11,13-14H,7,9-10,12H2,1-2H3,(H,25,26)
InChIKeyAGFZBEFZOXFHHG-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.27
Rot. Bonds9

About 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide

4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide (PubChem CID 90189451) has the molecular formula C20H23F3N2OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide
PubChem CID90189451
Molecular FormulaC20H23F3N2OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc(SCCC(F)(F)c2ccc(F)cc2)ccn1
InChIInChI=1S/C20H23F3N2OS/c1-14(2)7-10-25-19(26)18-13-17(8-11-24-18)27-12-9-20(22,23)15-3-5-16(21)6-4-15/h3-6,8,11,13-14H,7,9-10,12H2,1-2H3,(H,25,26)
InChIKeyAGFZBEFZOXFHHG-UHFFFAOYSA-N
XLogP5.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide?
The IUPAC name of 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide (CID 90189451) is 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide is CC(C)CCNC(=O)c1cc(SCCC(F)(F)c2ccc(F)cc2)ccn1.
What is the InChIKey of 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide?
The InChIKey is AGFZBEFZOXFHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2OS/c1-14(2)7-10-25-19(26)18-13-17(8-11-24-18)27-12-9-20(22,23)15-3-5-16(21)6-4-15/h3-6,8,11,13-14H,7,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide?
4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-N-(3-methylbutyl)pyridine-2-carboxamide is sourced from PubChem (CID 90189451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).