2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one

C28H23F5N4O2 — CID 135155603

IUPAC2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one
SMILESNC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C28H23F5N4O2/c29-20-8-4-18(5-9-20)27(19-6-10-21(30)11-7-19)25(39)37(26(34)35-27)16-17-3-12-23(28(31,32)33)22(15-17)24(38)36-13-1-2-14-36/h3-12,15H,1-2,13-14,16H2,(H2,34,35)
InChIKeyJMIBMMOAZVUYOU-UHFFFAOYSA-N
MW542.51 g/mol
LogP4.82
Rot. Bonds5

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

2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one (PubChem CID 135155603) has the molecular formula C28H23F5N4O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one
PubChem CID135155603
Molecular FormulaC28H23F5N4O2
Molecular Weight542.51 g/mol
Exact Mass542.17
IUPAC Name2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one
SMILESNC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C28H23F5N4O2/c29-20-8-4-18(5-9-20)27(19-6-10-21(30)11-7-19)25(39)37(26(34)35-27)16-17-3-12-23(28(31,32)33)22(15-17)24(38)36-13-1-2-14-36/h3-12,15H,1-2,13-14,16H2,(H2,34,35)
InChIKeyJMIBMMOAZVUYOU-UHFFFAOYSA-N
XLogP4.82
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one (CID 135155603) is 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one is NC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one?
The InChIKey is JMIBMMOAZVUYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N4O2/c29-20-8-4-18(5-9-20)27(19-6-10-21(30)11-7-19)25(39)37(26(34)35-27)16-17-3-12-23(28(31,32)33)22(15-17)24(38)36-13-1-2-14-36/h3-12,15H,1-2,13-14,16H2,(H2,34,35).
What are the key properties of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one?
2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one has a molecular weight of 542.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one is sourced from PubChem (CID 135155603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).