benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 69415634

IUPACbenzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESNCc1cncc(NCC2CCN(C(=O)OCc3ccccc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c20-10-17-12-21-13-18(23-17)22-11-15-6-8-24(9-7-15)19(25)26-14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,12-13,15H,6-11,14,20H2,(H,22,23);(H,6,7)
InChIKeyLSJCXGRMFXNTLL-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.03
Rot. Bonds6

About benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 69415634) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID69415634
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Namebenzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESNCc1cncc(NCC2CCN(C(=O)OCc3ccccc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c20-10-17-12-21-13-18(23-17)22-11-15-6-8-24(9-7-15)19(25)26-14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,12-13,15H,6-11,14,20H2,(H,22,23);(H,6,7)
InChIKeyLSJCXGRMFXNTLL-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

Analyze benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 69415634) is benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is NCc1cncc(NCC2CCN(C(=O)OCc3ccccc3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LSJCXGRMFXNTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c20-10-17-12-21-13-18(23-17)22-11-15-6-8-24(9-7-15)19(25)26-14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,12-13,15H,6-11,14,20H2,(H,22,23);(H,6,7).
What are the key properties of benzyl 4-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl 4-[[[6-(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-[[[6-(aminomethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69415634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).