1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C19H19F3N2O4S — CID 23145538

IUPAC1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N)cc2C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-29(26,27)14-7-5-13(6-8-14)28-17-9-4-12(23)11-15(17)16-3-2-10-24(16)18(25)19(20,21)22/h4-9,11,16H,2-3,10,23H2,1H3
InChIKeyKRAOLHNUUYPXRO-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.69
Rot. Bonds4

About 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 23145538) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID23145538
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N)cc2C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-29(26,27)14-7-5-13(6-8-14)28-17-9-4-12(23)11-15(17)16-3-2-10-24(16)18(25)19(20,21)22/h4-9,11,16H,2-3,10,23H2,1H3
InChIKeyKRAOLHNUUYPXRO-UHFFFAOYSA-N
XLogP3.69
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 23145538) is 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CS(=O)(=O)c1ccc(Oc2ccc(N)cc2C2CCCN2C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KRAOLHNUUYPXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-29(26,27)14-7-5-13(6-8-14)28-17-9-4-12(23)11-15(17)16-3-2-10-24(16)18(25)19(20,21)22/h4-9,11,16H,2-3,10,23H2,1H3.
What are the key properties of 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 428.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-amino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 23145538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).