1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one

C18H23F3N2O — CID 126795108

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=C(C)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H23F3N2O/c1-13(15-5-7-16(8-6-15)18(19,20)21)10-17(24)23-9-3-4-14(12-23)11-22-2/h5-8,10,14,22H,3-4,9,11-12H2,1-2H3
InChIKeyHZVSJVGSPOFGMP-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.57
Rot. Bonds4

About 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one

1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 126795108) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID126795108
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=C(C)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H23F3N2O/c1-13(15-5-7-16(8-6-15)18(19,20)21)10-17(24)23-9-3-4-14(12-23)11-22-2/h5-8,10,14,22H,3-4,9,11-12H2,1-2H3
InChIKeyHZVSJVGSPOFGMP-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 132969898
3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
CID 126778619
(E)-3-(4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 132969878
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119395730
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126767347
[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119397113
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
2,2-difluoro-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119396581
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one (CID 126795108) is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one is CNCC1CCCN(C(=O)C=C(C)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is HZVSJVGSPOFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O/c1-13(15-5-7-16(8-6-15)18(19,20)21)10-17(24)23-9-3-4-14(12-23)11-22-2/h5-8,10,14,22H,3-4,9,11-12H2,1-2H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one?
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 340.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 126795108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).