2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one

C33H30FN5O2 — CID 135155828

IUPAC2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C33H30FN5O2/c34-28-14-16-29(17-15-28)37-18-20-38(21-19-37)30(40)25-9-7-8-24(22-25)23-39-31(41)33(36-32(39)35,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-17,22H,18-21,23H2,(H2,35,36)
InChIKeyLYLSZABMQDJSIX-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.39
Rot. Bonds6

About 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one

2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 135155828) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID135155828
Molecular FormulaC33H30FN5O2
Molecular Weight547.63 g/mol
Exact Mass547.24
IUPAC Name2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C33H30FN5O2/c34-28-14-16-29(17-15-28)37-18-20-38(21-19-37)30(40)25-9-7-8-24(22-25)23-39-31(41)33(36-32(39)35,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-17,22H,18-21,23H2,(H2,35,36)
InChIKeyLYLSZABMQDJSIX-UHFFFAOYSA-N
XLogP4.39
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 135155828) is 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one is NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is LYLSZABMQDJSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c34-28-14-16-29(17-15-28)37-18-20-38(21-19-37)30(40)25-9-7-8-24(22-25)23-39-31(41)33(36-32(39)35,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-17,22H,18-21,23H2,(H2,35,36).
What are the key properties of 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 547.63 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 135155828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).