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

C21H19F3FeN2O2 — CID 139239362

IUPACcyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)
SMILESCC(NC(=O)c1cc(F)c(F)c(F)c1)C(=O)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H14F3N2O2.C5H5.Fe/c1-9(15(22)20-8-10-4-2-3-5-10)21-16(23)11-6-12(17)14(19)13(18)7-11;1-2-4-5-3-1;/h2-7,9H,8H2,1H3,(H,20,22)(H,21,23);1-5H;/q2*-1;+2
InChIKeyPCBLCVWPLKROSX-UHFFFAOYSA-N
MW444.23 g/mol
LogP3.66
Rot. Bonds5

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

cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+) (PubChem CID 139239362) has the molecular formula C21H19F3FeN2O2 and a molecular weight of 444.23 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)
PubChem CID139239362
Molecular FormulaC21H19F3FeN2O2
Molecular Weight444.23 g/mol
Exact Mass444.07
IUPAC Namecyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)
SMILESCC(NC(=O)c1cc(F)c(F)c(F)c1)C(=O)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H14F3N2O2.C5H5.Fe/c1-9(15(22)20-8-10-4-2-3-5-10)21-16(23)11-6-12(17)14(19)13(18)7-11;1-2-4-5-3-1;/h2-7,9H,8H2,1H3,(H,20,22)(H,21,23);1-5H;/q2*-1;+2
InChIKeyPCBLCVWPLKROSX-UHFFFAOYSA-N
XLogP3.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 53.66
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]-3,4,5-trifluorobenzamide;iron(2+)
CID 139239378
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715
4-amino-3,5-difluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 63185587
4-chloro-N-[1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 42908391
N-[1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 10107876
3-fluoro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992916
3-fluoro-4-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 41089115
2-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 2712751
4-(ethylamino)-3,5-difluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 63185971
3,4,5-trifluoro-N-(1-phenylpropyl)benzamide
CID 63189526

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+) (CID 139239362) is cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+) is CC(NC(=O)c1cc(F)c(F)c(F)c1)C(=O)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)?
The InChIKey is PCBLCVWPLKROSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N2O2.C5H5.Fe/c1-9(15(22)20-8-10-4-2-3-5-10)21-16(23)11-6-12(17)14(19)13(18)7-11;1-2-4-5-3-1;/h2-7,9H,8H2,1H3,(H,20,22)(H,21,23);1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+)?
cyclopenta-1,3-diene;N-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+) has a molecular weight of 444.23 g/mol, XLogP of 3.66, 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-[1-(cyclopenta-1,4-dien-1-ylmethylamino)-1-oxopropan-2-yl]-3,4,5-trifluorobenzamide;iron(2+) is sourced from PubChem (CID 139239362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).