(3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid

C19H18F3N3O4 — CID 151388230

About (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 151388230) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 151388230
• Molecular Formula: C19H18F3N3O4
• Molecular Weight: 409.36 g/mol
• Exact Mass: 409.12
• IUPAC Name: (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(Nc1ccc([C@@H]2CCN(C(=O)O)C2)cc1)c1ccc(OCC(F)(F)F)nc1
• InChI: InChI=1S/C19H18F3N3O4/c20-19(21,22)11-29-16-6-3-13(9-23-16)17(26)24-15-4-1-12(2-5-15)14-7-8-25(10-14)18(27)28/h1-6,9,14H,7-8,10-11H2,(H,24,26)(H,27,28)/t14-/m1/s1
• InChIKey: OTWHTVDVKUBDNN-CQSZACIVSA-N
• XLogP: 3.74
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.36
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid (CID 151388230) is (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc([C@@H]2CCN(C(=O)O)C2)cc1)c1ccc(OCC(F)(F)F)nc1.

What is the InChIKey of (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid?

The InChIKey is OTWHTVDVKUBDNN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c20-19(21,22)11-29-16-6-3-13(9-23-16)17(26)24-15-4-1-12(2-5-15)14-7-8-25(10-14)18(27)28/h1-6,9,14H,7-8,10-11H2,(H,24,26)(H,27,28)/t14-/m1/s1.

What are the key properties of (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid?

(3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 409.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 151388230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).