[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone

C18H23F3N2O2 — CID 119396320

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(CNC)C1
InChIInChI=1S/C18H23F3N2O2/c1-3-9-25-16-7-6-14(18(19,20)21)10-15(16)17(24)23-8-4-5-13(12-23)11-22-2/h3,6-7,10,13,22H,1,4-5,8-9,11-12H2,2H3
InChIKeyKELANRVXQIMBBU-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.34
Rot. Bonds6

About [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone

[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 119396320) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID119396320
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(CNC)C1
InChIInChI=1S/C18H23F3N2O2/c1-3-9-25-16-7-6-14(18(19,20)21)10-15(16)17(24)23-8-4-5-13(12-23)11-22-2/h3,6-7,10,13,22H,1,4-5,8-9,11-12H2,2H3
InChIKeyKELANRVXQIMBBU-UHFFFAOYSA-N
XLogP3.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate
CID 99784556
1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 119167308
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119398196
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120996706
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398683
[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686339
1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 119395870
6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174664
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126795108
[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107024092
(3-aminopiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119381620

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone (CID 119396320) is [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone is C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(CNC)C1.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is KELANRVXQIMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-3-9-25-16-7-6-14(18(19,20)21)10-15(16)17(24)23-8-4-5-13(12-23)11-22-2/h3,6-7,10,13,22H,1,4-5,8-9,11-12H2,2H3.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone?
[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 356.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 119396320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).