[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C21H18F3N3O3 — CID 118273405

About [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273405) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• PubChem CID: 118273405
• Molecular Formula: C21H18F3N3O3
• Molecular Weight: 417.39 g/mol
• Exact Mass: 417.13
• IUPAC Name: [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H]1O
• InChI: InChI=1S/C21H18F3N3O3/c1-12-10-27(11-18(12)28)20(29)17-5-2-13-8-15(4-6-16(13)26-17)30-19-7-3-14(9-25-19)21(22,23)24/h2-9,12,18,28H,10-11H2,1H3/t12-,18-/m1/s1
• InChIKey: VOCREZZJJXIVFU-KZULUSFZSA-N
• XLogP: 3.89
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The IUPAC name of [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273405) is [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

What is the SMILES notation for [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The canonical SMILES for [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is C[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H]1O.

What is the InChIKey of [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The InChIKey is VOCREZZJJXIVFU-KZULUSFZSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-10-27(11-18(12)28)20(29)17-5-2-13-8-15(4-6-16(13)26-17)30-19-7-3-14(9-25-19)21(22,23)24/h2-9,12,18,28H,10-11H2,1H3/t12-,18-/m1/s1.

What are the key properties of [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 417.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).