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(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine

C23H22F3NO3S2 — CID 153219831

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3cccs3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3NO3S2/c24-23(25,26)30-20-3-1-4-21(13-20)32(28,29)16-18-10-11-27(15-18)14-17-6-8-19(9-7-17)22-5-2-12-31-22/h1-9,12-13,18H,10-11,14-16H2/t18-/m1/s1
InChIKeyWNKUPIFVBILLHQ-GOSISDBHSA-N
MW481.56 g/mol
LogP5.61
Rot. Bonds7

About (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine

(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine (PubChem CID 153219831) has the molecular formula C23H22F3NO3S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
PubChem CID153219831
Molecular FormulaC23H22F3NO3S2
Molecular Weight481.56 g/mol
Exact Mass481.10
IUPAC Name(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3cccs3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3NO3S2/c24-23(25,26)30-20-3-1-4-21(13-20)32(28,29)16-18-10-11-27(15-18)14-17-6-8-19(9-7-17)22-5-2-12-31-22/h1-9,12-13,18H,10-11,14-16H2/t18-/m1/s1
InChIKeyWNKUPIFVBILLHQ-GOSISDBHSA-N
XLogP5.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
The IUPAC name of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine (CID 153219831) is (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
The canonical SMILES for (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine is O=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3cccs3)cc2)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
The InChIKey is WNKUPIFVBILLHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22F3NO3S2/c24-23(25,26)30-20-3-1-4-21(13-20)32(28,29)16-18-10-11-27(15-18)14-17-6-8-19(9-7-17)22-5-2-12-31-22/h1-9,12-13,18H,10-11,14-16H2/t18-/m1/s1.
What are the key properties of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine has a molecular weight of 481.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 153219831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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