4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide

C18H24F2N4O4 — CID 126769612

About 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide

4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide (PubChem CID 126769612) has the molecular formula C18H24F2N4O4 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide
• PubChem CID: 126769612
• Molecular Formula: C18H24F2N4O4
• Molecular Weight: 398.41 g/mol
• Exact Mass: 398.18
• IUPAC Name: 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide
• SMILES: CN(C)CCn1c(=O)oc2ccc(NC(=O)C3COCCN3CC(F)F)cc21
• InChI: InChI=1S/C18H24F2N4O4/c1-22(2)5-6-24-13-9-12(3-4-15(13)28-18(24)26)21-17(25)14-11-27-8-7-23(14)10-16(19)20/h3-4,9,14,16H,5-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: VSDBHNUOVIHDHP-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.41
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide?

The IUPAC name of 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide (CID 126769612) is 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide.

What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide?

The canonical SMILES for 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide is CN(C)CCn1c(=O)oc2ccc(NC(=O)C3COCCN3CC(F)F)cc21.

What is the InChIKey of 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide?

The InChIKey is VSDBHNUOVIHDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O4/c1-22(2)5-6-24-13-9-12(3-4-15(13)28-18(24)26)21-17(25)14-11-27-8-7-23(14)10-16(19)20/h3-4,9,14,16H,5-8,10-11H2,1-2H3,(H,21,25).

What are the key properties of 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide?

4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide is sourced from PubChem (CID 126769612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).