2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine

C16H15F5N2O3S — CID 134166765

IUPAC2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C16H15F5N2O3S/c1-3-27(24,25)13-6-10(16(19,20)21)7-23-14(13)12-5-4-11(8-22-12)26-9-15(2,17)18/h4-8H,3,9H2,1-2H3
InChIKeyTZSSIRNKMBEMBV-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.99
Rot. Bonds6

About 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine

2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine (PubChem CID 134166765) has the molecular formula C16H15F5N2O3S and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
PubChem CID134166765
Molecular FormulaC16H15F5N2O3S
Molecular Weight410.36 g/mol
Exact Mass410.07
IUPAC Name2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C16H15F5N2O3S/c1-3-27(24,25)13-6-10(16(19,20)21)7-23-14(13)12-5-4-11(8-22-12)26-9-15(2,17)18/h4-8H,3,9H2,1-2H3
InChIKeyTZSSIRNKMBEMBV-UHFFFAOYSA-N
XLogP3.99
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine (CID 134166765) is 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(C)(F)F)cn1.
What is the InChIKey of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
The InChIKey is TZSSIRNKMBEMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2O3S/c1-3-27(24,25)13-6-10(16(19,20)21)7-23-14(13)12-5-4-11(8-22-12)26-9-15(2,17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine has a molecular weight of 410.36 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 134166765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).