(4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C24H29ClF3N5O2 — CID 162599914

About (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

(4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 162599914) has the molecular formula C24H29ClF3N5O2 and a molecular weight of 511.98 g/mol. Its IUPAC name is (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
• PubChem CID: 162599914
• Molecular Formula: C24H29ClF3N5O2
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.20
• IUPAC Name: (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
• SMILES: CN(O)N1CCN(CCCN2C[C@H](c3cccc(C(F)(F)F)c3)N(c3ccc(Cl)cc3)C2=O)CC1
• InChI: InChI=1S/C24H29ClF3N5O2/c1-29(35)32-14-12-30(13-15-32)10-3-11-31-17-22(18-4-2-5-19(16-18)24(26,27)28)33(23(31)34)21-8-6-20(25)7-9-21/h2,4-9,16,22,35H,3,10-15,17H2,1H3/t22-/m1/s1
• InChIKey: VEENKYGTIKXAQT-JOCHJYFZSA-N
• XLogP: 4.59
• TPSA: 53.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?

The IUPAC name of (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 162599914) is (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

What is the SMILES notation for (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?

The canonical SMILES for (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is CN(O)N1CCN(CCCN2C[C@H](c3cccc(C(F)(F)F)c3)N(c3ccc(Cl)cc3)C2=O)CC1.

What is the InChIKey of (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?

The InChIKey is VEENKYGTIKXAQT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29ClF3N5O2/c1-29(35)32-14-12-30(13-15-32)10-3-11-31-17-22(18-4-2-5-19(16-18)24(26,27)28)33(23(31)34)21-8-6-20(25)7-9-21/h2,4-9,16,22,35H,3,10-15,17H2,1H3/t22-/m1/s1.

What are the key properties of (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?

(4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 511.98 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 162599914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).