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

C30H35F3FeN5O3+2 — CID 171527477

IUPACcarbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
SMILESO=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cccc(C(F)(F)F)c1)Cc1ccccn1.[CH3-].[Fe+3]
InChIInChI=1S/C29H32F3N5O3.CH3.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);1H3;/q;-1;+3/t25?,26-;;/m0../s1
InChIKeyHVPWNHOPLMLROS-IUALQQHBSA-N
MW626.48 g/mol
LogP5.93
Rot. Bonds11

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

carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) (PubChem CID 171527477) has the molecular formula C30H35F3FeN5O3+2 and a molecular weight of 626.48 g/mol. Its IUPAC name is carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+).

Molecular Properties

Compound Namecarbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
PubChem CID171527477
Molecular FormulaC30H35F3FeN5O3+2
Molecular Weight626.48 g/mol
Exact Mass626.20
IUPAC Namecarbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
SMILESO=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cccc(C(F)(F)F)c1)Cc1ccccn1.[CH3-].[Fe+3]
InChIInChI=1S/C29H32F3N5O3.CH3.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);1H3;/q;-1;+3/t25?,26-;;/m0../s1
InChIKeyHVPWNHOPLMLROS-IUALQQHBSA-N
XLogP5.93
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.48
LogP ≤ 55.93
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 carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
The IUPAC name of carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) (CID 171527477) is carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+).
What is the SMILES notation for carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
The canonical SMILES for carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) is O=C(O)CN(Cc1ccccn1)[C@H]1CCCCC1N(C/C(O)=N\c1cccc(C(F)(F)F)c1)Cc1ccccn1.[CH3-].[Fe+3].
What is the InChIKey of carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
The InChIKey is HVPWNHOPLMLROS-IUALQQHBSA-N. The full InChI is InChI=1S/C29H32F3N5O3.CH3.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);1H3;/q;-1;+3/t25?,26-;;/m0../s1.
What are the key properties of carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) has a molecular weight of 626.48 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) is sourced from PubChem (CID 171527477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).