[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate

C21H26F3N5O4 — CID 161068732

IUPAC[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1nccnc1NCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H25N5O2.C2HF3O2/c20-12-17-18(22-9-8-21-17)23-13-15-6-10-24(11-7-15)19(25)26-14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,8-9,15H,6-7,10-14,20H2,(H,22,23);(H,6,7)
InChIKeyVNAZLEODHZCZFR-UHFFFAOYSA-N
MW469.46 g/mol
LogP0.98
Rot. Bonds6

About [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate

[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 161068732) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate
PubChem CID161068732
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1nccnc1NCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H25N5O2.C2HF3O2/c20-12-17-18(22-9-8-21-17)23-13-15-6-10-24(11-7-15)19(25)26-14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,8-9,15H,6-7,10-14,20H2,(H,22,23);(H,6,7)
InChIKeyVNAZLEODHZCZFR-UHFFFAOYSA-N
XLogP0.98
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

Benzyl 4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 9967123
Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
Benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 10268255
4-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 10269028
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107570
2-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109391
3-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109392
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107504
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542610
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134542834

Frequently Asked Questions

What is the IUPAC name of [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate (CID 161068732) is [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]Cc1nccnc1NCC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate?
The InChIKey is VNAZLEODHZCZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c20-12-17-18(22-9-8-21-17)23-13-15-6-10-24(11-7-15)19(25)26-14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,8-9,15H,6-7,10-14,20H2,(H,22,23);(H,6,7).
What are the key properties of [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate?
[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 469.46 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]pyrazin-2-yl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 161068732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).