(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one

C21H20F3N3O2 — CID 52940974

About (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one (PubChem CID 52940974) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one
• PubChem CID: 52940974
• Molecular Formula: C21H20F3N3O2
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.15
• IUPAC Name: (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one
• SMILES: CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCF)c2)N=C1N
• InChI: InChI=1S/C21H20F3N3O2/c1-27-18(28)21(26-20(27)25,15-8-10-17(11-9-15)29-19(23)24)16-7-4-6-14(13-16)5-2-3-12-22/h2,4-11,13,19H,3,12H2,1H3,(H2,25,26)/b5-2+/t21-/m1/s1
• InChIKey: LMLIBMAHTWKELB-XGLIRFAXSA-N
• XLogP: 3.69
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one?

The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one (CID 52940974) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one.

What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one?

The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCF)c2)N=C1N.

What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one?

The InChIKey is LMLIBMAHTWKELB-XGLIRFAXSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-27-18(28)21(26-20(27)25,15-8-10-17(11-9-15)29-19(23)24)16-7-4-6-14(13-16)5-2-3-12-22/h2,4-11,13,19H,3,12H2,1H3,(H2,25,26)/b5-2+/t21-/m1/s1.

What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one?

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one has a molecular weight of 403.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52940974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).