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

C32H30F7N5O2 — CID 135155698

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

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 135155698) has the molecular formula C32H30F7N5O2 and a molecular weight of 649.61 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-phenylpiperazine-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-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
• PubChem CID: 135155698
• Molecular Formula: C32H30F7N5O2
• Molecular Weight: 649.61 g/mol
• Exact Mass: 649.23
• IUPAC Name: (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
• SMILES: NC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCN(c3ccccc3)CC2)c1
• InChI: InChI=1S/C32H30F7N5O2/c33-23-10-8-22(9-11-23)30(13-4-14-31(34,35)36)28(46)44(29(40)41-30)20-21-7-12-26(32(37,38)39)25(19-21)27(45)43-17-15-42(16-18-43)24-5-2-1-3-6-24/h1-3,5-12,19H,4,13-18,20H2,(H2,40,41)/t30-/m1/s1
• InChIKey: LPHRPEFIGHINBI-SSEXGKCCSA-N
• XLogP: 6.09
• TPSA: 82.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-phenylpiperazine-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-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 135155698) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-phenylpiperazine-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-phenylpiperazine-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-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is NC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCN(c3ccccc3)CC2)c1.

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

The InChIKey is LPHRPEFIGHINBI-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30F7N5O2/c33-23-10-8-22(9-11-23)30(13-4-14-31(34,35)36)28(46)44(29(40)41-30)20-21-7-12-26(32(37,38)39)25(19-21)27(45)43-17-15-42(16-18-43)24-5-2-1-3-6-24/h1-3,5-12,19H,4,13-18,20H2,(H2,40,41)/t30-/m1/s1.

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

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one has a molecular weight of 649.61 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-(4-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is sourced from PubChem (CID 135155698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).