[1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid

C20H19F6N3O5 — CID 90709764

About [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid

[1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid (PubChem CID 90709764) has the molecular formula C20H19F6N3O5 and a molecular weight of 495.38 g/mol. Its IUPAC name is [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid
• PubChem CID: 90709764
• Molecular Formula: C20H19F6N3O5
• Molecular Weight: 495.38 g/mol
• Exact Mass: 495.12
• IUPAC Name: [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1OC(F)(F)F)NC(=O)O)c1ccc(OCC(F)(F)F)cn1
• InChI: InChI=1S/C20H19F6N3O5/c1-11(14-7-6-13(9-27-14)33-10-19(21,22)23)28-17(30)15(29-18(31)32)8-12-4-2-3-5-16(12)34-20(24,25)26/h2-7,9,11,15,29H,8,10H2,1H3,(H,28,30)(H,31,32)
• InChIKey: HCIFEPCXQSWMJX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.38
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid?

The IUPAC name of [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid (CID 90709764) is [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid.

What is the SMILES notation for [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid?

The canonical SMILES for [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid is CC(NC(=O)C(Cc1ccccc1OC(F)(F)F)NC(=O)O)c1ccc(OCC(F)(F)F)cn1.

What is the InChIKey of [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid?

The InChIKey is HCIFEPCXQSWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O5/c1-11(14-7-6-13(9-27-14)33-10-19(21,22)23)28-17(30)15(29-18(31)32)8-12-4-2-3-5-16(12)34-20(24,25)26/h2-7,9,11,15,29H,8,10H2,1H3,(H,28,30)(H,31,32).

What are the key properties of [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid?

[1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid has a molecular weight of 495.38 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethylamino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 90709764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).