1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one

C20H24F3N3O — CID 42520939

IUPAC1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H24F3N3O/c1-2-5-19(27)26-9-4-8-18(15-26)25-12-10-24(11-13-25)17-7-3-6-16(14-17)20(21,22)23/h3,6-7,14,18H,4,8-13,15H2,1H3/t18-/m0/s1
InChIKeyRWDIYWUSHAUKTI-SFHVURJKSA-N
MW379.43 g/mol
LogP2.84
Rot. Bonds2

About 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one

1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 42520939) has the molecular formula C20H24F3N3O and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID42520939
Molecular FormulaC20H24F3N3O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H24F3N3O/c1-2-5-19(27)26-9-4-8-18(15-26)25-12-10-24(11-13-25)17-7-3-6-16(14-17)20(21,22)23/h3,6-7,14,18H,4,8-13,15H2,1H3/t18-/m0/s1
InChIKeyRWDIYWUSHAUKTI-SFHVURJKSA-N
XLogP2.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one with MolForge

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Related Compounds

cyclopropyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42516872
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793
2-(methylamino)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 154892703
(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42517260
1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 95730426
1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 56919054
(5-methyl-1,2-oxazol-3-yl)-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42199584
(4-methylthiadiazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 24791406
3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42291864
1,3-thiazol-4-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 45249267
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
N,N-dimethyl-2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 95726698

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one (CID 42520939) is 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is RWDIYWUSHAUKTI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-2-5-19(27)26-9-4-8-18(15-26)25-12-10-24(11-13-25)17-7-3-6-16(14-17)20(21,22)23/h3,6-7,14,18H,4,8-13,15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 379.43 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 42520939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).