2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide

C15H8Cl2F6N2OS — CID 2745328

IUPAC2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1C(F)(F)F)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H8Cl2F6N2OS/c16-8-2-9(17)4-10(3-8)25-12(26)6-27-13-11(15(21,22)23)1-7(5-24-13)14(18,19)20/h1-5H,6H2,(H,25,26)
InChIKeyPPNODGOOOVVPIQ-UHFFFAOYSA-N
MW449.20 g/mol
LogP6.16
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide

2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 2745328) has the molecular formula C15H8Cl2F6N2OS and a molecular weight of 449.20 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID2745328
Molecular FormulaC15H8Cl2F6N2OS
Molecular Weight449.20 g/mol
Exact Mass447.96
IUPAC Name2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1C(F)(F)F)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H8Cl2F6N2OS/c16-8-2-9(17)4-10(3-8)25-12(26)6-27-13-11(15(21,22)23)1-7(5-24-13)14(18,19)20/h1-5H,6H2,(H,25,26)
InChIKeyPPNODGOOOVVPIQ-UHFFFAOYSA-N
XLogP6.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.20
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (CID 2745328) is 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is O=C(CSc1ncc(C(F)(F)F)cc1C(F)(F)F)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is PPNODGOOOVVPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N2OS/c16-8-2-9(17)4-10(3-8)25-12(26)6-27-13-11(15(21,22)23)1-7(5-24-13)14(18,19)20/h1-5H,6H2,(H,25,26).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 449.20 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 2745328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).