ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate

C16H12F5N3O2 — CID 54006642

IUPACethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate
SMILESCCOC(=NC(=O)Nc1ccc(C(F)(F)F)cn1)c1c(F)cccc1F
InChIInChI=1S/C16H12F5N3O2/c1-2-26-14(13-10(17)4-3-5-11(13)18)24-15(25)23-12-7-6-9(8-22-12)16(19,20)21/h3-8H,2H2,1H3,(H,22,23,25)
InChIKeyKPIQMJQOYNGGCY-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.39
Rot. Bonds3

About ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate

ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate (PubChem CID 54006642) has the molecular formula C16H12F5N3O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate
PubChem CID54006642
Molecular FormulaC16H12F5N3O2
Molecular Weight373.28 g/mol
Exact Mass373.08
IUPAC Nameethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate
SMILESCCOC(=NC(=O)Nc1ccc(C(F)(F)F)cn1)c1c(F)cccc1F
InChIInChI=1S/C16H12F5N3O2/c1-2-26-14(13-10(17)4-3-5-11(13)18)24-15(25)23-12-7-6-9(8-22-12)16(19,20)21/h3-8H,2H2,1H3,(H,22,23,25)
InChIKeyKPIQMJQOYNGGCY-UHFFFAOYSA-N
XLogP4.39
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 61498811
ethyl 3-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 102436674
5-amino-1-(2-fluoro-6-methoxyphenyl)-3-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 122640471
1-(3-methoxyphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 2814321
ethyl 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1,3-oxazole-5-carboxylate
CID 166301269
[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate
CID 162585684
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126114474
2-ethoxy-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-3-carbohydrazide
CID 2417273
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 83403472
5-amino-N-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 24896989

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate?
The IUPAC name of ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate (CID 54006642) is ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate.
What is the SMILES notation for ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate?
The canonical SMILES for ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate is CCOC(=NC(=O)Nc1ccc(C(F)(F)F)cn1)c1c(F)cccc1F.
What is the InChIKey of ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate?
The InChIKey is KPIQMJQOYNGGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O2/c1-2-26-14(13-10(17)4-3-5-11(13)18)24-15(25)23-12-7-6-9(8-22-12)16(19,20)21/h3-8H,2H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate?
ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate has a molecular weight of 373.28 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-difluoro-N-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidate is sourced from PubChem (CID 54006642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).