6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C15H11Cl2F3N2OS — CID 11988779

IUPAC6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1cccc(CSc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C15H11Cl2F3N2OS/c16-10-4-2-6-12(13(10)17)24-7-9-3-1-5-11(22-9)14(23)21-8-15(18,19)20/h1-6H,7-8H2,(H,21,23)
InChIKeyCJCBBSOJOTWQPX-UHFFFAOYSA-N
MW395.23 g/mol
LogP4.97
Rot. Bonds5

About 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 11988779) has the molecular formula C15H11Cl2F3N2OS and a molecular weight of 395.23 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID11988779
Molecular FormulaC15H11Cl2F3N2OS
Molecular Weight395.23 g/mol
Exact Mass393.99
IUPAC Name6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1cccc(CSc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C15H11Cl2F3N2OS/c16-10-4-2-6-12(13(10)17)24-7-9-3-1-5-11(22-9)14(23)21-8-15(18,19)20/h1-6H,7-8H2,(H,21,23)
InChIKeyCJCBBSOJOTWQPX-UHFFFAOYSA-N
XLogP4.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 11988779) is 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is O=C(NCC(F)(F)F)c1cccc(CSc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is CJCBBSOJOTWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2OS/c16-10-4-2-6-12(13(10)17)24-7-9-3-1-5-11(22-9)14(23)21-8-15(18,19)20/h1-6H,7-8H2,(H,21,23).
What are the key properties of 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 395.23 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dichlorophenyl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 11988779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).