2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

C29H32F3FeN5O3+2 — CID 171527467

IUPAC2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
SMILESO=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cccc(C(F)(F)F)c1)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C29H32F3N5O3.Fe/c30-29(31,32)21-8-7-11-22(16-21)35-27(38)19-36(17-23-9-3-5-14-33-23)25-12-1-2-13-26(25)37(20-28(39)40)18-24-10-4-6-15-34-24;/h3-11,14-16,25-26H,1-2,12-13,17-20H2,(H,35,38)(H,39,40);/q;+2/t25?,26-;/m0./s1
InChIKeyKLMCDFUTCPQBHV-BKKQVPTOSA-N
MW611.45 g/mol
LogP5.48
Rot. Bonds11

About 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) (PubChem CID 171527467) has the molecular formula C29H32F3FeN5O3+2 and a molecular weight of 611.45 g/mol. Its IUPAC name is 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).

Molecular Properties

Compound Name2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
PubChem CID171527467
Molecular FormulaC29H32F3FeN5O3+2
Molecular Weight611.45 g/mol
Exact Mass611.18
IUPAC Name2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
SMILESO=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cccc(C(F)(F)F)c1)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C29H32F3N5O3.Fe/c30-29(31,32)21-8-7-11-22(16-21)35-27(38)19-36(17-23-9-3-5-14-33-23)25-12-1-2-13-26(25)37(20-28(39)40)18-24-10-4-6-15-34-24;/h3-11,14-16,25-26H,1-2,12-13,17-20H2,(H,35,38)(H,39,40);/q;+2/t25?,26-;/m0./s1
InChIKeyKLMCDFUTCPQBHV-BKKQVPTOSA-N
XLogP5.48
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.45
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The IUPAC name of 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) (CID 171527467) is 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).
What is the SMILES notation for 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The canonical SMILES for 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is O=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cccc(C(F)(F)F)c1)Cc1ccccn1.[Fe+2].
What is the InChIKey of 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The InChIKey is KLMCDFUTCPQBHV-BKKQVPTOSA-N. The full InChI is InChI=1S/C29H32F3N5O3.Fe/c30-29(31,32)21-8-7-11-22(16-21)35-27(38)19-36(17-23-9-3-5-14-33-23)25-12-1-2-13-26(25)37(20-28(39)40)18-24-10-4-6-15-34-24;/h3-11,14-16,25-26H,1-2,12-13,17-20H2,(H,35,38)(H,39,40);/q;+2/t25?,26-;/m0./s1.
What are the key properties of 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) has a molecular weight of 611.45 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is sourced from PubChem (CID 171527467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).