3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine

C38H39F3N2O5S2 — CID 160782248

IUPAC3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cnc1C.Cc1ncc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3NO2S.C19H21NO3S/c1-12-18(19(20,21)22)10-14(11-23-12)17-5-3-4-16(17)13-6-8-15(9-7-13)26(2,24)25;1-13-19(23-2)11-15(12-20-13)18-6-4-5-17(18)14-7-9-16(10-8-14)24(3,21)22/h6-11H,3-5H2,1-2H3;7-12H,4-6H2,1-3H3
InChIKeySASQJYKWUGWINU-UHFFFAOYSA-N
MW724.87 g/mol
LogP8.80
Rot. Bonds7

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

3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine (PubChem CID 160782248) has the molecular formula C38H39F3N2O5S2 and a molecular weight of 724.87 g/mol. Its IUPAC name is 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
PubChem CID160782248
Molecular FormulaC38H39F3N2O5S2
Molecular Weight724.87 g/mol
Exact Mass724.23
IUPAC Name3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cnc1C.Cc1ncc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3NO2S.C19H21NO3S/c1-12-18(19(20,21)22)10-14(11-23-12)17-5-3-4-16(17)13-6-8-15(9-7-13)26(2,24)25;1-13-19(23-2)11-15(12-20-13)18-6-4-5-17(18)14-7-9-16(10-8-14)24(3,21)22/h6-11H,3-5H2,1-2H3;7-12H,4-6H2,1-3H3
InChIKeySASQJYKWUGWINU-UHFFFAOYSA-N
XLogP8.80
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine (CID 160782248) is 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine is COc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cnc1C.Cc1ncc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1C(F)(F)F.
What is the InChIKey of 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is SASQJYKWUGWINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S.C19H21NO3S/c1-12-18(19(20,21)22)10-14(11-23-12)17-5-3-4-16(17)13-6-8-15(9-7-13)26(2,24)25;1-13-19(23-2)11-15(12-20-13)18-6-4-5-17(18)14-7-9-16(10-8-14)24(3,21)22/h6-11H,3-5H2,1-2H3;7-12H,4-6H2,1-3H3.
What are the key properties of 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine?
3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 724.87 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine;2-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 160782248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).