methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

C19H22F3N5O4 — CID 176989472

About methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 176989472) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
• PubChem CID: 176989472
• Molecular Formula: C19H22F3N5O4
• Molecular Weight: 441.41 g/mol
• Exact Mass: 441.16
• IUPAC Name: methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
• SMILES: C/C=C\NC1CCN(C(=O)c2coc(COc3ccc(OC(F)(F)F)nc3)n2)C1.[H]N=C
• InChI: InChI=1S/C18H19F3N4O4.CH3N/c1-2-6-22-12-5-7-25(9-12)17(26)14-10-28-16(24-14)11-27-13-3-4-15(23-8-13)29-18(19,20)21;1-2/h2-4,6,8,10,12,22H,5,7,9,11H2,1H3;2H,1H2/b6-2-
• InChIKey: ZOCAHOBZOZYJAD-FHERWMFHSA-N
• XLogP: 3.15
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?

The IUPAC name of methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (CID 176989472) is methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.

What is the SMILES notation for methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?

The canonical SMILES for methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is C/C=C\NC1CCN(C(=O)c2coc(COc3ccc(OC(F)(F)F)nc3)n2)C1.[H]N=C.

What is the InChIKey of methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?

The InChIKey is ZOCAHOBZOZYJAD-FHERWMFHSA-N. The full InChI is InChI=1S/C18H19F3N4O4.CH3N/c1-2-6-22-12-5-7-25(9-12)17(26)14-10-28-16(24-14)11-27-13-3-4-15(23-8-13)29-18(19,20)21;1-2/h2-4,6,8,10,12,22H,5,7,9,11H2,1H3;2H,1H2/b6-2-;.

What are the key properties of methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?

methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 441.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 176989472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).