(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C18H28F4N2O3 — CID 155869632

IUPAC(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC1C1CCN(C(=O)C2(F)CCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27FN2O.C2HF3O2/c1-18-10-3-2-5-14(18)13-6-11-19(12-7-13)15(20)16(17)8-4-9-16;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7)
InChIKeyBEUXBOFTNBFUOM-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.23
Rot. Bonds2

About (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869632) has the molecular formula C18H28F4N2O3 and a molecular weight of 396.43 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155869632
Molecular FormulaC18H28F4N2O3
Molecular Weight396.43 g/mol
Exact Mass396.20
IUPAC Name(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC1C1CCN(C(=O)C2(F)CCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27FN2O.C2HF3O2/c1-18-10-3-2-5-14(18)13-6-11-19(12-7-13)15(20)16(17)8-4-9-16;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7)
InChIKeyBEUXBOFTNBFUOM-UHFFFAOYSA-N
XLogP3.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865905
(1-fluorocyclobutyl)-piperidin-1-ylmethanone
CID 126992878
(4-methylcyclohexyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 131686525
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone
CID 131686062
(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837117
2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144813
(4aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143862293
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 642630
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59880463
(2S)-1-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68577881
(3-chloro-2-methylphenyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873845
1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
CID 175285784

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 155869632) is (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CN1CCCCC1C1CCN(C(=O)C2(F)CCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BEUXBOFTNBFUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O.C2HF3O2/c1-18-10-3-2-5-14(18)13-6-11-19(12-7-13)15(20)16(17)8-4-9-16;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7).
What are the key properties of (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).