(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

C22H24F3NO5S — CID 11605237

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24F3NO5S/c1-14(2)30-20-9-8-18(32(3,28)29)12-19(20)21(27)26-11-10-17(13-26)31-16-6-4-15(5-7-16)22(23,24)25/h4-9,12,14,17H,10-11,13H2,1-3H3
InChIKeyAOAROIJFQSLXEQ-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.19
Rot. Bonds6

About (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 11605237) has the molecular formula C22H24F3NO5S and a molecular weight of 471.50 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
PubChem CID11605237
Molecular FormulaC22H24F3NO5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24F3NO5S/c1-14(2)30-20-9-8-18(32(3,28)29)12-19(20)21(27)26-11-10-17(13-26)31-16-6-4-15(5-7-16)22(23,24)25/h4-9,12,14,17H,10-11,13H2,1-3H3
InChIKeyAOAROIJFQSLXEQ-UHFFFAOYSA-N
XLogP4.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (CID 11605237) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is AOAROIJFQSLXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5S/c1-14(2)30-20-9-8-18(32(3,28)29)12-19(20)21(27)26-11-10-17(13-26)31-16-6-4-15(5-7-16)22(23,24)25/h4-9,12,14,17H,10-11,13H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 471.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11605237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).