[(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C28H31F6N5O2 — CID 91014269

About [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 91014269) has the molecular formula C28H31F6N5O2 and a molecular weight of 583.58 g/mol. Its IUPAC name is [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
• PubChem CID: 91014269
• Molecular Formula: C28H31F6N5O2
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.24
• IUPAC Name: [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
• SMILES: CC(=CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)NOCCN
• InChI: InChI=1S/C28H31F6N5O2/c1-18(37-41-11-7-35)6-8-38-9-10-39(23(17-38)14-20-16-36-25-5-3-2-4-24(20)25)26(40)19-12-21(27(29,30)31)15-22(13-19)28(32,33)34/h2-6,12-13,15-16,23,36-37H,7-11,14,17,35H2,1H3/t23-/m1/s1
• InChIKey: YVSFUSYDMZLEBM-HSZRJFAPSA-N
• XLogP: 4.96
• TPSA: 86.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 91014269) is [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is CC(=CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)NOCCN.

What is the InChIKey of [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The InChIKey is YVSFUSYDMZLEBM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31F6N5O2/c1-18(37-41-11-7-35)6-8-38-9-10-39(23(17-38)14-20-16-36-25-5-3-2-4-24(20)25)26(40)19-12-21(27(29,30)31)15-22(13-19)28(32,33)34/h2-6,12-13,15-16,23,36-37H,7-11,14,17,35H2,1H3/t23-/m1/s1.

What are the key properties of [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

[(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 583.58 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91014269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).