1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

C32H44F3N5O — CID 59799395

About 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 59799395) has the molecular formula C32H44F3N5O and a molecular weight of 571.73 g/mol. Its IUPAC name is 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 59799395
• Molecular Formula: C32H44F3N5O
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.35
• IUPAC Name: 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
• SMILES: O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1Cc2ccc(NCCN3CCCCC3)cc2C1
• InChI: InChI=1S/C32H44F3N5O/c33-32(34,35)28-8-7-9-30(23-28)39-20-18-38(19-21-39)16-4-1-3-10-31(41)40-24-26-11-12-29(22-27(26)25-40)36-13-17-37-14-5-2-6-15-37/h7-9,11-12,22-23,36H,1-6,10,13-21,24-25H2
• InChIKey: LFNZGVMNYQZEMX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 42.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (CID 59799395) is 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1Cc2ccc(NCCN3CCCCC3)cc2C1.

What is the InChIKey of 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

The InChIKey is LFNZGVMNYQZEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N5O/c33-32(34,35)28-8-7-9-30(23-28)39-20-18-38(19-21-39)16-4-1-3-10-31(41)40-24-26-11-12-29(22-27(26)25-40)36-13-17-37-14-5-2-6-15-37/h7-9,11-12,22-23,36H,1-6,10,13-21,24-25H2.

What are the key properties of 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 571.73 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 59799395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).