(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

C27H28F7N5O4S — CID 135155667

About (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 135155667) has the molecular formula C27H28F7N5O4S and a molecular weight of 651.61 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
• PubChem CID: 135155667
• Molecular Formula: C27H28F7N5O4S
• Molecular Weight: 651.61 g/mol
• Exact Mass: 651.18
• IUPAC Name: (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
• SMILES: CS(=O)(=O)N1CCN(C(=O)c2cc(CN3C(=O)[C@@](CCCC(F)(F)F)(c4ccc(F)cc4)N=C3N)ccc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H28F7N5O4S/c1-44(42,43)38-13-11-37(12-14-38)22(40)20-15-17(3-8-21(20)27(32,33)34)16-39-23(41)25(36-24(39)35,9-2-10-26(29,30)31)18-4-6-19(28)7-5-18/h3-8,15H,2,9-14,16H2,1H3,(H2,35,36)/t25-/m1/s1
• InChIKey: GPONLTDQYQHPQE-RUZDIDTESA-N
• XLogP: 3.85
• TPSA: 116.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

The IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 135155667) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.

What is the SMILES notation for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

The canonical SMILES for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is CS(=O)(=O)N1CCN(C(=O)c2cc(CN3C(=O)[C@@](CCCC(F)(F)F)(c4ccc(F)cc4)N=C3N)ccc2C(F)(F)F)CC1.

What is the InChIKey of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

The InChIKey is GPONLTDQYQHPQE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F7N5O4S/c1-44(42,43)38-13-11-37(12-14-38)22(40)20-15-17(3-8-21(20)27(32,33)34)16-39-23(41)25(36-24(39)35,9-2-10-26(29,30)31)18-4-6-19(28)7-5-18/h3-8,15H,2,9-14,16H2,1H3,(H2,35,36)/t25-/m1/s1.

What are the key properties of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one has a molecular weight of 651.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is sourced from PubChem (CID 135155667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).