3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride

C14H23ClF3N3O2 — CID 119398245

IUPAC3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCC(C(F)(F)F)NC2=O)C1.Cl
InChIInChI=1S/C14H22F3N3O2.ClH/c1-18-7-9-3-2-6-20(8-9)13(22)10-4-5-11(14(15,16)17)19-12(10)21;/h9-11,18H,2-8H2,1H3,(H,19,21);1H
InChIKeyGOSRGCDTCNNJRU-UHFFFAOYSA-N
MW357.80 g/mol
LogP1.32
Rot. Bonds3

About 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride

3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride (PubChem CID 119398245) has the molecular formula C14H23ClF3N3O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride
PubChem CID119398245
Molecular FormulaC14H23ClF3N3O2
Molecular Weight357.80 g/mol
Exact Mass357.14
IUPAC Name3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCC(C(F)(F)F)NC2=O)C1.Cl
InChIInChI=1S/C14H22F3N3O2.ClH/c1-18-7-9-3-2-6-20(8-9)13(22)10-4-5-11(14(15,16)17)19-12(10)21;/h9-11,18H,2-8H2,1H3,(H,19,21);1H
InChIKeyGOSRGCDTCNNJRU-UHFFFAOYSA-N
XLogP1.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
CID 124610953
(5R)-5-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 113265200
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398426
3,3,3-trifluoro-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 61206563
2,2-difluoro-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119396581
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 65023448
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79760320
1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398531
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
[3-(methylaminomethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 61205442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
The IUPAC name of 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride (CID 119398245) is 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
The canonical SMILES for 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride is CNCC1CCCN(C(=O)C2CCC(C(F)(F)F)NC2=O)C1.Cl.
What is the InChIKey of 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
The InChIKey is GOSRGCDTCNNJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2.ClH/c1-18-7-9-3-2-6-20(8-9)13(22)10-4-5-11(14(15,16)17)19-12(10)21;/h9-11,18H,2-8H2,1H3,(H,19,21);1H.
What are the key properties of 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride has a molecular weight of 357.80 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride is sourced from PubChem (CID 119398245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).