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

C28H27F6FeN3O — CID 154622013

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

(1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) (PubChem CID 154622013) has the molecular formula C28H27F6FeN3O and a molecular weight of 591.38 g/mol. Its IUPAC name is (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 154622013
• Molecular Formula: C28H27F6FeN3O
• Molecular Weight: 591.38 g/mol
• Exact Mass: 591.14
• IUPAC Name: (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)
• SMILES: NCCNCc1ccc[c-]1C[C@@H](O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C23H22F6N3O.C5H5.Fe/c24-22(25,26)17-6-4-14(5-7-17)19-9-8-18(21(32-19)23(27,28)29)20(33)12-15-2-1-3-16(15)13-31-11-10-30;1-2-4-5-3-1;/h1-9,20,31,33H,10-13,30H2;1-5H;/q2*-1;+2/t20-;;/m1../s1
• InChIKey: DJYCKBBAFIXPSC-FAVHNTAZSA-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 (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) (CID 154622013) is (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+).

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

The canonical SMILES for (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) is NCCNCc1ccc[c-]1C[C@@H](O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.[Fe+2].c1cc[cH-]c1.

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

The InChIKey is DJYCKBBAFIXPSC-FAVHNTAZSA-N. The full InChI is InChI=1S/C23H22F6N3O.C5H5.Fe/c24-22(25,26)17-6-4-14(5-7-17)19-9-8-18(21(32-19)23(27,28)29)20(33)12-15-2-1-3-16(15)13-31-11-10-30;1-2-4-5-3-1;/h1-9,20,31,33H,10-13,30H2;1-5H;/q2*-1;+2/t20-;;/m1../s1.

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

(1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-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 (1R)-2-[2-[(2-aminoethylamino)methyl]cyclopenta-2,4-dien-1-yl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 154622013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).