(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine

C24H28F3NO4S — CID 158715213

IUPAC(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(OC3CCOCC3)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO4S/c25-24(26,27)20-2-1-3-23(14-20)33(29,30)17-19-8-11-28(16-19)15-18-4-6-21(7-5-18)32-22-9-12-31-13-10-22/h1-7,14,19,22H,8-13,15-17H2/t19-/m1/s1
InChIKeyIJFMBVATPGADOS-LJQANCHMSA-N
MW483.55 g/mol
LogP4.56
Rot. Bonds7

About (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine

(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (PubChem CID 158715213) has the molecular formula C24H28F3NO4S and a molecular weight of 483.55 g/mol. Its IUPAC name is (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
PubChem CID158715213
Molecular FormulaC24H28F3NO4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(OC3CCOCC3)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO4S/c25-24(26,27)20-2-1-3-23(14-20)33(29,30)17-19-8-11-28(16-19)15-18-4-6-21(7-5-18)32-22-9-12-31-13-10-22/h1-7,14,19,22H,8-13,15-17H2/t19-/m1/s1
InChIKeyIJFMBVATPGADOS-LJQANCHMSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The IUPAC name of (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (CID 158715213) is (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The canonical SMILES for (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is O=S(=O)(C[C@@H]1CCN(Cc2ccc(OC3CCOCC3)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The InChIKey is IJFMBVATPGADOS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28F3NO4S/c25-24(26,27)20-2-1-3-23(14-20)33(29,30)17-19-8-11-28(16-19)15-18-4-6-21(7-5-18)32-22-9-12-31-13-10-22/h1-7,14,19,22H,8-13,15-17H2/t19-/m1/s1.
What are the key properties of (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
(3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine has a molecular weight of 483.55 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-(oxan-4-yloxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 158715213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).