2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)

C31H34F6FeN5O3+2 — CID 171527516

IUPAC2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)
SMILESO=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccn1.[CH3-].[Fe+3]
InChIInChI=1S/C30H31F6N5O3.CH3.Fe/c31-29(32,33)20-13-21(30(34,35)36)15-24(14-20)39-27(42)18-40(16-22-7-3-5-11-37-22)25-9-1-2-10-26(25)41(19-28(43)44)17-23-8-4-6-12-38-23;;/h3-8,11-15,25-26H,1-2,9-10,16-19H2,(H,39,42)(H,43,44);1H3;/q;-1;+3/t25?,26-;;/m0../s1
InChIKeyFSOVOAFGKFBRRJ-IUALQQHBSA-N
MW694.48 g/mol
LogP6.95
Rot. Bonds11

About 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)

2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+) (PubChem CID 171527516) has the molecular formula C31H34F6FeN5O3+2 and a molecular weight of 694.48 g/mol. Its IUPAC name is 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+).

Molecular Properties

Compound Name2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)
PubChem CID171527516
Molecular FormulaC31H34F6FeN5O3+2
Molecular Weight694.48 g/mol
Exact Mass694.19
IUPAC Name2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)
SMILESO=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccn1.[CH3-].[Fe+3]
InChIInChI=1S/C30H31F6N5O3.CH3.Fe/c31-29(32,33)20-13-21(30(34,35)36)15-24(14-20)39-27(42)18-40(16-22-7-3-5-11-37-22)25-9-1-2-10-26(25)41(19-28(43)44)17-23-8-4-6-12-38-23;;/h3-8,11-15,25-26H,1-2,9-10,16-19H2,(H,39,42)(H,43,44);1H3;/q;-1;+3/t25?,26-;;/m0../s1
InChIKeyFSOVOAFGKFBRRJ-IUALQQHBSA-N
XLogP6.95
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.48
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)?
The IUPAC name of 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+) (CID 171527516) is 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+).
What is the SMILES notation for 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)?
The canonical SMILES for 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+) is O=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccn1.[CH3-].[Fe+3].
What is the InChIKey of 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)?
The InChIKey is FSOVOAFGKFBRRJ-IUALQQHBSA-N. The full InChI is InChI=1S/C30H31F6N5O3.CH3.Fe/c31-29(32,33)20-13-21(30(34,35)36)15-24(14-20)39-27(42)18-40(16-22-7-3-5-11-37-22)25-9-1-2-10-26(25)41(19-28(43)44)17-23-8-4-6-12-38-23;;/h3-8,11-15,25-26H,1-2,9-10,16-19H2,(H,39,42)(H,43,44);1H3;/q;-1;+3/t25?,26-;;/m0../s1.
What are the key properties of 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)?
2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+) has a molecular weight of 694.48 g/mol, XLogP of 6.95, 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-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+) is sourced from PubChem (CID 171527516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).