2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole

C₂₂H₂₁F₃N₂O₃S₂ — CID 157065958

About 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole

2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole (PubChem CID 157065958) has the molecular formula C₂₂H₂₁F₃N₂O₃S₂ and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
• PubChem CID: 157065958
• Molecular Formula: C₂₂H₂₁F₃N₂O₃S₂
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.09
• IUPAC Name: 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
• SMILES: O=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3nccs3)cc2)C1)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C22H21F3N2O3S2/c23-22(24,25)30-19-2-1-3-20(12-19)32(28,29)15-17-8-10-27(14-17)13-16-4-6-18(7-5-16)21-26-9-11-31-21/h1-7,9,11-12,17H,8,10,13-15H2/t17-/m1/s1
• InChIKey: ABWLGECIJIOPAG-QGZVFWFLSA-N
• XLogP: 5.00
• TPSA: 59.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole?

The IUPAC name of 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole (CID 157065958) is 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole.

What is the SMILES notation for 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole?

The canonical SMILES for 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole is O=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3nccs3)cc2)C1)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole?

The InChIKey is ABWLGECIJIOPAG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F3N2O3S2/c23-22(24,25)30-19-2-1-3-20(12-19)32(28,29)15-17-8-10-27(14-17)13-16-4-6-18(7-5-16)21-26-9-11-31-21/h1-7,9,11-12,17H,8,10,13-15H2/t17-/m1/s1.

What are the key properties of 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole?

2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole has a molecular weight of 482.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 157065958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157065958 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.