2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone

C22H22F3N3O3S2 — CID 68655873

IUPAC2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C22H22F3N3O3S2/c1-33(30,31)16-7-5-6-15(12-16)18-8-9-19(32-18)17-13-20(22(23,24)25)26-28(17)14-21(29)27-10-3-2-4-11-27/h5-9,12-13H,2-4,10-11,14H2,1H3
InChIKeyRNPJGUQACICRHJ-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.71
Rot. Bonds5

About 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 68655873) has the molecular formula C22H22F3N3O3S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID68655873
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C22H22F3N3O3S2/c1-33(30,31)16-7-5-6-15(12-16)18-8-9-19(32-18)17-13-20(22(23,24)25)26-28(17)14-21(29)27-10-3-2-4-11-27/h5-9,12-13H,2-4,10-11,14H2,1H3
InChIKeyRNPJGUQACICRHJ-UHFFFAOYSA-N
XLogP4.71
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 68655873) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCCCC3)s2)c1.
What is the InChIKey of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is RNPJGUQACICRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2/c1-33(30,31)16-7-5-6-15(12-16)18-8-9-19(32-18)17-13-20(22(23,24)25)26-28(17)14-21(29)27-10-3-2-4-11-27/h5-9,12-13H,2-4,10-11,14H2,1H3.
What are the key properties of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 497.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 68655873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).