2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine

C18H15ClF3NO2S — CID 22917418

IUPAC2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3cnc(Cl)c(C(F)(F)F)c3)CCC2)cc1
InChIInChI=1S/C18H15ClF3NO2S/c1-26(24,25)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(18(20,21)22)17(19)23-10-12/h5-10H,2-4H2,1H3
InChIKeyYRHJTLOXOMBZFN-UHFFFAOYSA-N
MW401.84 g/mol
LogP5.25
Rot. Bonds3

About 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine

2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine (PubChem CID 22917418) has the molecular formula C18H15ClF3NO2S and a molecular weight of 401.84 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
PubChem CID22917418
Molecular FormulaC18H15ClF3NO2S
Molecular Weight401.84 g/mol
Exact Mass401.05
IUPAC Name2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3cnc(Cl)c(C(F)(F)F)c3)CCC2)cc1
InChIInChI=1S/C18H15ClF3NO2S/c1-26(24,25)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(18(20,21)22)17(19)23-10-12/h5-10H,2-4H2,1H3
InChIKeyYRHJTLOXOMBZFN-UHFFFAOYSA-N
XLogP5.25
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.84
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine (CID 22917418) is 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine is CS(=O)(=O)c1ccc(C2=C(c3cnc(Cl)c(C(F)(F)F)c3)CCC2)cc1.
What is the InChIKey of 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is YRHJTLOXOMBZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO2S/c1-26(24,25)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(18(20,21)22)17(19)23-10-12/h5-10H,2-4H2,1H3.
What are the key properties of 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 401.84 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 22917418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).