cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)

C20H17F3FeN2O2 — CID 139239378

IUPACcyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)
SMILESO=C(CNC(=O)c1cc(F)c(F)c(F)c1)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H12F3N2O2.C5H5.Fe/c16-11-5-10(6-12(17)14(11)18)15(22)20-8-13(21)19-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2,(H,19,21)(H,20,22);1-5H;/q2*-1;+2
InChIKeyBVNYFTFBFXHOGJ-UHFFFAOYSA-N
MW430.21 g/mol
LogP3.27
Rot. Bonds5

About cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)

cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+) (PubChem CID 139239378) has the molecular formula C20H17F3FeN2O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)
PubChem CID139239378
Molecular FormulaC20H17F3FeN2O2
Molecular Weight430.21 g/mol
Exact Mass430.06
IUPAC Namecyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)
SMILESO=C(CNC(=O)c1cc(F)c(F)c(F)c1)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H12F3N2O2.C5H5.Fe/c16-11-5-10(6-12(17)14(11)18)15(22)20-8-13(21)19-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2,(H,19,21)(H,20,22);1-5H;/q2*-1;+2
InChIKeyBVNYFTFBFXHOGJ-UHFFFAOYSA-N
XLogP3.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)
CID 139239374
cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)
CID 139239362
3,4,5-trifluoro-N-(2-oxopropyl)benzamide
CID 64997335
N-[(3-chlorophenyl)methyl]-3,4,5-trifluorobenzamide
CID 63188835
3,4-difluoro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 112992174
3,4,5-trifluoro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115735463
N-[[2-(aminomethyl)phenyl]methyl]-3,4,5-trifluorobenzamide
CID 63186443
2-fluoro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 38294563
3,5-difluoro-4-(methylamino)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 63184958
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
4-fluoro-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 26850940
3,4,5-trifluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 63186396

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+) (CID 139239378) is cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+) is O=C(CNC(=O)c1cc(F)c(F)c(F)c1)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)?
The InChIKey is BVNYFTFBFXHOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N2O2.C5H5.Fe/c16-11-5-10(6-12(17)14(11)18)15(22)20-8-13(21)19-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2,(H,19,21)(H,20,22);1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)?
cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+) has a molecular weight of 430.21 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+) is sourced from PubChem (CID 139239378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).