1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one

C34H31ClN4O — CID 57182738

IUPAC1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one
SMILESO=C1CN(CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCN1c1cccc(Cl)c1
InChIInChI=1S/C34H31ClN4O/c35-30-17-10-18-32(23-30)39-22-21-37(25-33(39)40)20-19-31-24-38(26-36-31)34(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-18,23-24,26H,19-22,25H2
InChIKeyBGRFWUQLBATRKE-UHFFFAOYSA-N
MW547.10 g/mol
LogP6.27
Rot. Bonds8

About 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one

1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one (PubChem CID 57182738) has the molecular formula C34H31ClN4O and a molecular weight of 547.10 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one
PubChem CID57182738
Molecular FormulaC34H31ClN4O
Molecular Weight547.10 g/mol
Exact Mass546.22
IUPAC Name1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one
SMILESO=C1CN(CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCN1c1cccc(Cl)c1
InChIInChI=1S/C34H31ClN4O/c35-30-17-10-18-32(23-30)39-22-21-37(25-33(39)40)20-19-31-24-38(26-36-31)34(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-18,23-24,26H,19-22,25H2
InChIKeyBGRFWUQLBATRKE-UHFFFAOYSA-N
XLogP6.27
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one (CID 57182738) is 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one is O=C1CN(CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCN1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one?
The InChIKey is BGRFWUQLBATRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O/c35-30-17-10-18-32(23-30)39-22-21-37(25-33(39)40)20-19-31-24-38(26-36-31)34(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-18,23-24,26H,19-22,25H2.
What are the key properties of 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one?
1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one has a molecular weight of 547.10 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[2-(1-tritylimidazol-4-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 57182738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).