2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide

C23H15F3N2OS — CID 5218639

IUPAC2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12
InChIInChI=1S/C23H15F3N2OS/c24-15-7-5-14(6-8-15)13-27-23(29)18-12-22(28-20-4-2-1-3-17(18)20)30-21-10-9-16(25)11-19(21)26/h1-12H,13H2,(H,27,29)
InChIKeyWOYFNZHTPKBILV-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.73
Rot. Bonds5

About 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide

2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide (PubChem CID 5218639) has the molecular formula C23H15F3N2OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide
PubChem CID5218639
Molecular FormulaC23H15F3N2OS
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12
InChIInChI=1S/C23H15F3N2OS/c24-15-7-5-14(6-8-15)13-27-23(29)18-12-22(28-20-4-2-1-3-17(18)20)30-21-10-9-16(25)11-19(21)26/h1-12H,13H2,(H,27,29)
InChIKeyWOYFNZHTPKBILV-UHFFFAOYSA-N
XLogP5.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide (CID 5218639) is 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
The InChIKey is WOYFNZHTPKBILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2OS/c24-15-7-5-14(6-8-15)13-27-23(29)18-12-22(28-20-4-2-1-3-17(18)20)30-21-10-9-16(25)11-19(21)26/h1-12H,13H2,(H,27,29).
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 5218639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).