(2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid

C22H19F3N4O4 — CID 118273456

About (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid

(2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid (PubChem CID 118273456) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 118273456
• Molecular Formula: C22H19F3N4O4
• Molecular Weight: 460.41 g/mol
• Exact Mass: 460.14
• IUPAC Name: (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid
• SMILES: C[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1C(=O)O
• InChI: InChI=1S/C22H19F3N4O4/c1-13-12-28(8-9-29(13)21(31)32)20(30)18-5-2-14-10-16(4-6-17(14)27-18)33-19-7-3-15(11-26-19)22(23,24)25/h2-7,10-11,13H,8-9,12H2,1H3,(H,31,32)/t13-/m0/s1
• InChIKey: BFLHTQHAJMAYMA-ZDUSSCGKSA-N
• XLogP: 4.27
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid (CID 118273456) is (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid is C[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1C(=O)O.

What is the InChIKey of (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is BFLHTQHAJMAYMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-13-12-28(8-9-29(13)21(31)32)20(30)18-5-2-14-10-16(4-6-17(14)27-18)33-19-7-3-15(11-26-19)22(23,24)25/h2-7,10-11,13H,8-9,12H2,1H3,(H,31,32)/t13-/m0/s1.

What are the key properties of (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid?

(2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 460.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118273456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).