6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide

C21H17Cl2FN2OS — CID 11990103

IUPAC6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cccc(CSc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H17Cl2FN2OS/c22-17-4-2-5-18(23)20(17)28-13-16-3-1-6-19(26-16)21(27)25-12-11-14-7-9-15(24)10-8-14/h1-10H,11-13H2,(H,25,27)
InChIKeyCDJFEKDLZGPFRM-UHFFFAOYSA-N
MW435.35 g/mol
LogP5.79
Rot. Bonds7

About 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide

6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide (PubChem CID 11990103) has the molecular formula C21H17Cl2FN2OS and a molecular weight of 435.35 g/mol. Its IUPAC name is 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
PubChem CID11990103
Molecular FormulaC21H17Cl2FN2OS
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cccc(CSc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H17Cl2FN2OS/c22-17-4-2-5-18(23)20(17)28-13-16-3-1-6-19(26-16)21(27)25-12-11-14-7-9-15(24)10-8-14/h1-10H,11-13H2,(H,25,27)
InChIKeyCDJFEKDLZGPFRM-UHFFFAOYSA-N
XLogP5.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide (CID 11990103) is 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide is O=C(NCCc1ccc(F)cc1)c1cccc(CSc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide?
The InChIKey is CDJFEKDLZGPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2OS/c22-17-4-2-5-18(23)20(17)28-13-16-3-1-6-19(26-16)21(27)25-12-11-14-7-9-15(24)10-8-14/h1-10H,11-13H2,(H,25,27).
What are the key properties of 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide?
6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide has a molecular weight of 435.35 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 11990103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).