3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride

C18H23Cl2F2N3O2 — CID 119540119

About 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119540119) has the molecular formula C18H23Cl2F2N3O2 and a molecular weight of 422.30 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
• PubChem CID: 119540119
• Molecular Formula: C18H23Cl2F2N3O2
• Molecular Weight: 422.30 g/mol
• Exact Mass: 421.11
• IUPAC Name: 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
• SMILES: CNCC1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)C1.Cl.Cl
• InChI: InChI=1S/C18H21F2N3O2.2ClH/c1-21-9-12-6-7-23(11-12)18(24)5-4-17-22-10-16(25-17)14-3-2-13(19)8-15(14)20;;/h2-3,8,10,12,21H,4-7,9,11H2,1H3;2*1H
• InChIKey: MUPQOGGQNWOUKR-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.30
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?

The IUPAC name of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride (CID 119540119) is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?

The canonical SMILES for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride is CNCC1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)C1.Cl.Cl.

What is the InChIKey of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?

The InChIKey is MUPQOGGQNWOUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2.2ClH/c1-21-9-12-6-7-23(11-12)18(24)5-4-17-22-10-16(25-17)14-3-2-13(19)8-15(14)20;;/h2-3,8,10,12,21H,4-7,9,11H2,1H3;2*1H.

What are the key properties of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 422.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119540119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).