(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

C22H20F4N4O4S — CID 90406103

About (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 90406103) has the molecular formula C22H20F4N4O4S and a molecular weight of 512.49 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 90406103
• Molecular Formula: C22H20F4N4O4S
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.11
• IUPAC Name: (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
• SMILES: Cn1cnc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C22H20F4N4O4S/c1-29-12-20(27-13-29)35(32,33)30-10-18(14-5-7-15(23)8-6-14)19(11-30)21(31)28-16-3-2-4-17(9-16)34-22(24,25)26/h2-9,12-13,18-19H,10-11H2,1H3,(H,28,31)/t18-,19+/m1/s1
• InChIKey: LIPCQHLIGWAAHR-MOPGFXCFSA-N
• XLogP: 3.50
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (CID 90406103) is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1.

What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

The InChIKey is LIPCQHLIGWAAHR-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20F4N4O4S/c1-29-12-20(27-13-29)35(32,33)30-10-18(14-5-7-15(23)8-6-14)19(11-30)21(31)28-16-3-2-4-17(9-16)34-22(24,25)26/h2-9,12-13,18-19H,10-11H2,1H3,(H,28,31)/t18-,19+/m1/s1.

What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90406103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).