[(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H20F3N3O4 — CID 154887707

IUPAC[(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2cc[n+]([O-])cc2)[C@@H](c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O2.C2HF3O2/c1-18-11-12-20(16(13-18)14-5-3-2-4-6-14)17(21)15-7-9-19(22)10-8-15;3-2(4,5)1(6)7/h2-10,16H,11-13H2,1H3;(H,6,7)/t16-;/m1./s1
InChIKeyFSQJFMBEXBPMNQ-PKLMIRHRSA-N
MW411.38 g/mol
LogP2.08
Rot. Bonds2

About [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid

[(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887707) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154887707
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name[(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2cc[n+]([O-])cc2)[C@@H](c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O2.C2HF3O2/c1-18-11-12-20(16(13-18)14-5-3-2-4-6-14)17(21)15-7-9-19(22)10-8-15;3-2(4,5)1(6)7/h2-10,16H,11-13H2,1H3;(H,6,7)/t16-;/m1./s1
InChIKeyFSQJFMBEXBPMNQ-PKLMIRHRSA-N
XLogP2.08
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
(4-fluorophenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332392
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 171928264
(4-methoxyphenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332417
(2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 43824710
(3-chlorophenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 42891355
[4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl]methylurea
CID 37333541
1-(2-hydroxyethyl)-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyridin-2-one
CID 155962442
2-(4-methyl-2-phenylpiperazine-1-carbonyl)fluoren-9-one
CID 134042687
(6-methoxy-3-pyridinyl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37333871
(3-methoxy-4-methylphenyl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 25489891
(2-anilinopyrimidin-5-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 97156878

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 154887707) is [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)c2cc[n+]([O-])cc2)[C@@H](c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FSQJFMBEXBPMNQ-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H19N3O2.C2HF3O2/c1-18-11-12-20(16(13-18)14-5-3-2-4-6-14)17(21)15-7-9-19(22)10-8-15;3-2(4,5)1(6)7/h2-10,16H,11-13H2,1H3;(H,6,7)/t16-;/m1./s1.
What are the key properties of [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 411.38 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).