(1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)

C28H27F6FeN3O — CID 154622019

About (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)

(1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) (PubChem CID 154622019) has the molecular formula C28H27F6FeN3O and a molecular weight of 591.38 g/mol. Its IUPAC name is (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 154622019
• Molecular Formula: C28H27F6FeN3O
• Molecular Weight: 591.38 g/mol
• Exact Mass: 591.14
• IUPAC Name: (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)
• SMILES: NCCNCc1ccc[c-]1C[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C23H22F6N3O.C5H5.Fe/c24-22(25,26)18-6-4-14(5-7-18)19-10-17(12-21(32-19)23(27,28)29)20(33)11-15-2-1-3-16(15)13-31-9-8-30;1-2-4-5-3-1;/h1-7,10,12,20,31,33H,8-9,11,13,30H2;1-5H;/q2*-1;+2/t20-;;/m0../s1
• InChIKey: BZRPEMUVLZIFND-FJSYBICCSA-N
• XLogP: 6.23
• TPSA: 71.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.38
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) (CID 154622019) is (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) is NCCNCc1ccc[c-]1C[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is BZRPEMUVLZIFND-FJSYBICCSA-N. The full InChI is InChI=1S/C23H22F6N3O.C5H5.Fe/c24-22(25,26)18-6-4-14(5-7-18)19-10-17(12-21(32-19)23(27,28)29)20(33)11-15-2-1-3-16(15)13-31-9-8-30;1-2-4-5-3-1;/h1-7,10,12,20,31,33H,8-9,11,13,30H2;1-5H;/q2*-1;+2/t20-;;/m0../s1.

What are the key properties of (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)?

(1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 591.38 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 154622019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).