2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C18H25F3N2O — CID 119395730

IUPAC2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCNCC1CCCN(C(=O)C(C)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H25F3N2O/c1-13(10-14-5-7-16(8-6-14)18(19,20)21)17(24)23-9-3-4-15(12-23)11-22-2/h5-8,13,15,22H,3-4,9-12H2,1-2H3
InChIKeyXMEXNAPQDDGPGU-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.34
Rot. Bonds5

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

2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 119395730) has the molecular formula C18H25F3N2O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID119395730
Molecular FormulaC18H25F3N2O
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCNCC1CCCN(C(=O)C(C)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H25F3N2O/c1-13(10-14-5-7-16(8-6-14)18(19,20)21)17(24)23-9-3-4-15(12-23)11-22-2/h5-8,13,15,22H,3-4,9-12H2,1-2H3
InChIKeyXMEXNAPQDDGPGU-UHFFFAOYSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119410179
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119649401
2-methyl-1-[4-(methylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119560684
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126795108
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395820
(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide
CID 99832587
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 107024099
4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119395181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 119395730) is 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is CNCC1CCCN(C(=O)C(C)Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is XMEXNAPQDDGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O/c1-13(10-14-5-7-16(8-6-14)18(19,20)21)17(24)23-9-3-4-15(12-23)11-22-2/h5-8,13,15,22H,3-4,9-12H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 342.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 119395730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).