methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate

C15H17F3N2O3 — CID 171662797

IUPACmethyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(N)cc(C(=O)N2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C15H17F3N2O3/c1-23-14(22)10-5-9(6-12(19)7-10)13(21)20-4-2-3-11(8-20)15(16,17)18/h5-7,11H,2-4,8,19H2,1H3
InChIKeyULIUFMUHSLZZLJ-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.47
Rot. Bonds2

About methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate

methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate (PubChem CID 171662797) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate
PubChem CID171662797
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Namemethyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(N)cc(C(=O)N2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C15H17F3N2O3/c1-23-14(22)10-5-9(6-12(19)7-10)13(21)20-4-2-3-11(8-20)15(16,17)18/h5-7,11H,2-4,8,19H2,1H3
InChIKeyULIUFMUHSLZZLJ-UHFFFAOYSA-N
XLogP2.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
methyl 3-(3-aminopiperidine-1-carbonyl)-5-hydroxybenzoate;hydrochloride
CID 154907673
3-amino-5-(3-methylpiperidine-1-carbonyl)benzamide
CID 171662832
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 176513305
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(4-amino-5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119682788
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate (CID 171662797) is methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate is COC(=O)c1cc(N)cc(C(=O)N2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate?
The InChIKey is ULIUFMUHSLZZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-23-14(22)10-5-9(6-12(19)7-10)13(21)20-4-2-3-11(8-20)15(16,17)18/h5-7,11H,2-4,8,19H2,1H3.
What are the key properties of methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate?
methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate has a molecular weight of 330.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 171662797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).