2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine

C18H14F5NO2S — CID 22917293

IUPAC2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(F)(F)C2)cc1
InChIInChI=1S/C18H14F5NO2S/c1-27(25,26)13-5-2-11(3-6-13)14-8-17(19,20)9-15(14)16-7-4-12(10-24-16)18(21,22)23/h2-7,10H,8-9H2,1H3
InChIKeyUGHQLTDHTWXPKU-UHFFFAOYSA-N
MW403.37 g/mol
LogP4.84
Rot. Bonds3

About 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine

2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 22917293) has the molecular formula C18H14F5NO2S and a molecular weight of 403.37 g/mol. Its IUPAC name is 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID22917293
Molecular FormulaC18H14F5NO2S
Molecular Weight403.37 g/mol
Exact Mass403.07
IUPAC Name2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(F)(F)C2)cc1
InChIInChI=1S/C18H14F5NO2S/c1-27(25,26)13-5-2-11(3-6-13)14-8-17(19,20)9-15(14)16-7-4-12(10-24-16)18(21,22)23/h2-7,10H,8-9H2,1H3
InChIKeyUGHQLTDHTWXPKU-UHFFFAOYSA-N
XLogP4.84
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine (CID 22917293) is 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine is CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(F)(F)C2)cc1.
What is the InChIKey of 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is UGHQLTDHTWXPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO2S/c1-27(25,26)13-5-2-11(3-6-13)14-8-17(19,20)9-15(14)16-7-4-12(10-24-16)18(21,22)23/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine?
2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 403.37 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 22917293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).