6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide

C30H34F3N3O6S — CID 166646597

About 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide

6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 166646597) has the molecular formula C30H34F3N3O6S and a molecular weight of 621.68 g/mol. Its IUPAC name is 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
• PubChem CID: 166646597
• Molecular Formula: C30H34F3N3O6S
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.21
• IUPAC Name: 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
• SMILES: CCOC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cn1
• InChI: InChI=1S/C30H34F3N3O6S/c1-3-41-19-23-15-25(42-24-10-8-22(9-11-24)30(31,32)33)17-36(23)28-14-7-21(16-34-28)29(38)35-27(18-37)20-5-12-26(13-6-20)43(39,40)4-2/h5-14,16,23,25,27,37H,3-4,15,17-19H2,1-2H3,(H,35,38)/t23-,25?,27-/m0/s1
• InChIKey: PDALIRIGILDATF-TUHPKIPDSA-N
• XLogP: 4.42
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 166646597) is 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide is CCOC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cn1.

What is the InChIKey of 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

The InChIKey is PDALIRIGILDATF-TUHPKIPDSA-N. The full InChI is InChI=1S/C30H34F3N3O6S/c1-3-41-19-23-15-25(42-24-10-8-22(9-11-24)30(31,32)33)17-36(23)28-14-7-21(16-34-28)29(38)35-27(18-37)20-5-12-26(13-6-20)43(39,40)4-2/h5-14,16,23,25,27,37H,3-4,15,17-19H2,1-2H3,(H,35,38)/t23-,25?,27-/m0/s1.

What are the key properties of 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide?

6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 621.68 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 166646597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).