benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 69414793

IUPACbenzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESNCc1nccnc1NCC1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C(F)(F)F
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
LogP3.03
Rot. Bonds6

About benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 69414793) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID69414793
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Namebenzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESNCc1nccnc1NCC1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C(F)(F)F
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
XLogP3.03
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 69414793) is benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is NCc1nccnc1NCC1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
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 benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[3-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69414793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).