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

C22H23F4NO5S — CID 58673075

IUPAC[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H23F4NO5S/c1-13(2)31-20-5-4-18(33(3,29)30)11-19(20)21(28)27-7-6-16(12-27)32-17-9-14(22(24,25)26)8-15(23)10-17/h4-5,8-11,13,16H,6-7,12H2,1-3H3
InChIKeyDUHHQAMTJPXHAH-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.33
Rot. Bonds6

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

[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 58673075) has the molecular formula C22H23F4NO5S and a molecular weight of 489.49 g/mol. Its IUPAC name is [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID58673075
Molecular FormulaC22H23F4NO5S
Molecular Weight489.49 g/mol
Exact Mass489.12
IUPAC Name[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H23F4NO5S/c1-13(2)31-20-5-4-18(33(3,29)30)11-19(20)21(28)27-7-6-16(12-27)32-17-9-14(22(24,25)26)8-15(23)10-17/h4-5,8-11,13,16H,6-7,12H2,1-3H3
InChIKeyDUHHQAMTJPXHAH-UHFFFAOYSA-N
XLogP4.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 58673075) is [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is DUHHQAMTJPXHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO5S/c1-13(2)31-20-5-4-18(33(3,29)30)11-19(20)21(28)27-7-6-16(12-27)32-17-9-14(22(24,25)26)8-15(23)10-17/h4-5,8-11,13,16H,6-7,12H2,1-3H3.
What are the key properties of [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 489.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 58673075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).