ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H26F4N2O3 — CID 58346860

IUPACethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CCCNC(=O)c1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C21H26F4N2O3/c1-2-30-20(29)27-15-6-7-16(27)11-13(10-15)4-3-9-26-19(28)14-5-8-18(22)17(12-14)21(23,24)25/h5,8,12-13,15-16H,2-4,6-7,9-11H2,1H3,(H,26,28)
InChIKeyZQTXETCBYSDHBP-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.75
Rot. Bonds6

About ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58346860) has the molecular formula C21H26F4N2O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58346860
Molecular FormulaC21H26F4N2O3
Molecular Weight430.44 g/mol
Exact Mass430.19
IUPAC Nameethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CCCNC(=O)c1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C21H26F4N2O3/c1-2-30-20(29)27-15-6-7-16(27)11-13(10-15)4-3-9-26-19(28)14-5-8-18(22)17(12-14)21(23,24)25/h5,8,12-13,15-16H,2-4,6-7,9-11H2,1H3,(H,26,28)
InChIKeyZQTXETCBYSDHBP-UHFFFAOYSA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-[(4-chlorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[3-[(3,4-dichlorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[3-[(2,6-difluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[3-[(3-fluoro-4-methylbenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[3-[(3-methoxybenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159047658
ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346854
ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70692025
ethyl 3-[3-(pyridine-2-carbonylamino)propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346855
ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346879
4-fluoro-N-(4-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 107300108
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
4-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 104955156
4-amino-N-(3-cyclopentylpropyl)-3-fluorobenzamide
CID 106006332
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
N-[(2R)-2-amino-2-cyclopropylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 124550256
N-(3-cyclopropylpropyl)-4-hydroxy-3-methylbenzamide
CID 103957172

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58346860) is ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(CCCNC(=O)c1ccc(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZQTXETCBYSDHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N2O3/c1-2-30-20(29)27-15-6-7-16(27)11-13(10-15)4-3-9-26-19(28)14-5-8-18(22)17(12-14)21(23,24)25/h5,8,12-13,15-16H,2-4,6-7,9-11H2,1H3,(H,26,28).
What are the key properties of ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58346860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).