(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide

C21H20F3N3O4 — CID 40977684

About (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide

(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide (PubChem CID 40977684) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 40977684
• Molecular Formula: C21H20F3N3O4
• Molecular Weight: 435.40 g/mol
• Exact Mass: 435.14
• IUPAC Name: (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
• SMILES: CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1
• InChI: InChI=1S/C21H20F3N3O4/c1-25-20(30)13-9-19(29)27(11-13)16-5-7-17(8-6-16)31-12-18(28)26-15-4-2-3-14(10-15)21(22,23)24/h2-8,10,13H,9,11-12H2,1H3,(H,25,30)(H,26,28)/t13-/m0/s1
• InChIKey: YZYJSKCVPBPPAM-ZDUSSCGKSA-N
• XLogP: 2.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.40
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide (CID 40977684) is (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1.

What is the InChIKey of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

The InChIKey is YZYJSKCVPBPPAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-25-20(30)13-9-19(29)27(11-13)16-5-7-17(8-6-16)31-12-18(28)26-15-4-2-3-14(10-15)21(22,23)24/h2-8,10,13H,9,11-12H2,1H3,(H,25,30)(H,26,28)/t13-/m0/s1.

What are the key properties of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 435.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40977684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).