[3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde

C23H35F3N5O4+ — CID 142165479

IUPAC[3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde
SMILESCO.COCc1ccccc1.O=CC(F)(F)F.[NH3+]Cc1nccnc1NCC1CCN(C=O)CC1
InChIInChI=1S/C12H19N5O.C8H10O.C2HF3O.CH4O/c13-7-11-12(15-4-3-14-11)16-8-10-1-5-17(9-18)6-2-10;1-9-7-8-5-3-2-4-6-8;3-2(4,5)1-6;1-2/h3-4,9-10H,1-2,5-8,13H2,(H,15,16);2-6H,7H2,1H3;1H;2H,1H3/p+1
InChIKeyQGWPMUGDTJOYCY-UHFFFAOYSA-O
MW502.56 g/mol
LogP1.69
Rot. Bonds7

About [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde

[3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde (PubChem CID 142165479) has the molecular formula C23H35F3N5O4+ and a molecular weight of 502.56 g/mol. Its IUPAC name is [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde
PubChem CID142165479
Molecular FormulaC23H35F3N5O4+
Molecular Weight502.56 g/mol
Exact Mass502.26
IUPAC Name[3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde
SMILESCO.COCc1ccccc1.O=CC(F)(F)F.[NH3+]Cc1nccnc1NCC1CCN(C=O)CC1
InChIInChI=1S/C12H19N5O.C8H10O.C2HF3O.CH4O/c13-7-11-12(15-4-3-14-11)16-8-10-1-5-17(9-18)6-2-10;1-9-7-8-5-3-2-4-6-8;3-2(4,5)1-6;1-2/h3-4,9-10H,1-2,5-8,13H2,(H,15,16);2-6H,7H2,1H3;1H;2H,1H3/p+1
InChIKeyQGWPMUGDTJOYCY-UHFFFAOYSA-O
XLogP1.69
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107570
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107504
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542953
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543370
(4-methylphenyl)methyl (4R)-4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554593
1-[Benzyloxycarbonyl]-4-[3-(2,2,2-trifluoroacetamido)-2-pyridinyl]piperazine
CID 21477603
4-(5-Acetylamino-3-trifluoromethyl-pyridin-2-yl)-piperazine-1-carboxylic acid benzyl ester
CID 67400940
Benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69414793
Benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69415634
benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118892044
(4-Methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107503

Frequently Asked Questions

What is the IUPAC name of [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde (CID 142165479) is [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde is CO.COCc1ccccc1.O=CC(F)(F)F.[NH3+]Cc1nccnc1NCC1CCN(C=O)CC1.
What is the InChIKey of [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde?
The InChIKey is QGWPMUGDTJOYCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5O.C8H10O.C2HF3O.CH4O/c13-7-11-12(15-4-3-14-11)16-8-10-1-5-17(9-18)6-2-10;1-9-7-8-5-3-2-4-6-8;3-2(4,5)1-6;1-2/h3-4,9-10H,1-2,5-8,13H2,(H,15,16);2-6H,7H2,1H3;1H;2H,1H3/p+1.
What are the key properties of [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde?
[3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde has a molecular weight of 502.56 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-formylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;methanol;methoxymethylbenzene;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 142165479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).