3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C20H21ClF4N2O5S — CID 46905991

IUPAC3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(Cc1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClFN2O3S.C2HF3O2/c1-11(17(20)12-5-3-4-6-12)9-16-21-18(22-25-16)14-8-7-13(10-15(14)19)26(2,23)24;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7)
InChIKeyYFIHLQRXRZUCHU-UHFFFAOYSA-N
MW512.91 g/mol
LogP5.40
Rot. Bonds5

About 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 46905991) has the molecular formula C20H21ClF4N2O5S and a molecular weight of 512.91 g/mol. Its IUPAC name is 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID46905991
Molecular FormulaC20H21ClF4N2O5S
Molecular Weight512.91 g/mol
Exact Mass512.08
IUPAC Name3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(Cc1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClFN2O3S.C2HF3O2/c1-11(17(20)12-5-3-4-6-12)9-16-21-18(22-25-16)14-8-7-13(10-15(14)19)26(2,23)24;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7)
InChIKeyYFIHLQRXRZUCHU-UHFFFAOYSA-N
XLogP5.40
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.91
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 46905991) is 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CC(Cc1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)C(F)=C1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is YFIHLQRXRZUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S.C2HF3O2/c1-11(17(20)12-5-3-4-6-12)9-16-21-18(22-25-16)14-8-7-13(10-15(14)19)26(2,23)24;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7).
What are the key properties of 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 512.91 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46905991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).