3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

C19H19F5N4O4S2 — CID 90388868

IUPAC3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(OC2CCN(C3CCN(c4nc(C(F)(F)F)ns4)CC3)C2=O)cc1F
InChIInChI=1S/C19H19F5N4O4S2/c1-34(30,31)15-9-11(20)14(8-12(15)21)32-13-4-7-28(16(13)29)10-2-5-27(6-3-10)18-25-17(26-33-18)19(22,23)24/h8-10,13H,2-7H2,1H3
InChIKeyGPKQYQGAVPRCBL-UHFFFAOYSA-N
MW526.51 g/mol
LogP2.89
Rot. Bonds5

About 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 90388868) has the molecular formula C19H19F5N4O4S2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID90388868
Molecular FormulaC19H19F5N4O4S2
Molecular Weight526.51 g/mol
Exact Mass526.08
IUPAC Name3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(OC2CCN(C3CCN(c4nc(C(F)(F)F)ns4)CC3)C2=O)cc1F
InChIInChI=1S/C19H19F5N4O4S2/c1-34(30,31)15-9-11(20)14(8-12(15)21)32-13-4-7-28(16(13)29)10-2-5-27(6-3-10)18-25-17(26-33-18)19(22,23)24/h8-10,13H,2-7H2,1H3
InChIKeyGPKQYQGAVPRCBL-UHFFFAOYSA-N
XLogP2.89
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (CID 90388868) is 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)c1cc(F)c(OC2CCN(C3CCN(c4nc(C(F)(F)F)ns4)CC3)C2=O)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is GPKQYQGAVPRCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O4S2/c1-34(30,31)15-9-11(20)14(8-12(15)21)32-13-4-7-28(16(13)29)10-2-5-27(6-3-10)18-25-17(26-33-18)19(22,23)24/h8-10,13H,2-7H2,1H3.
What are the key properties of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 526.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90388868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).