(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C22H17F6N3O3S2 — CID 118008566

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008566) has the molecular formula C22H17F6N3O3S2 and a molecular weight of 549.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118008566
• Molecular Formula: C22H17F6N3O3S2
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.06
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(F)cc(-c2csc(C(F)(F)F)n2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H17F6N3O3S2/c23-14-1-3-17(4-2-14)36(33,34)31-10-16(25)8-19(31)20(32)29-9-12-5-13(7-15(24)6-12)18-11-35-21(30-18)22(26,27)28/h1-7,11,16,19H,8-10H2,(H,29,32)/t16-,19+/m1/s1
• InChIKey: LRLWBLKHOSPXAN-APWZRJJASA-N
• XLogP: 4.52
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118008566) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(F)cc(-c2csc(C(F)(F)F)n2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LRLWBLKHOSPXAN-APWZRJJASA-N. The full InChI is InChI=1S/C22H17F6N3O3S2/c23-14-1-3-17(4-2-14)36(33,34)31-10-16(25)8-19(31)20(32)29-9-12-5-13(7-15(24)6-12)18-11-35-21(30-18)22(26,27)28/h1-7,11,16,19H,8-10H2,(H,29,32)/t16-,19+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 549.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).