benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate

C20H21F5N4O2 — CID 130342158

IUPACbenzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@@H]1CC(F)(F)CN(C(=O)OCc2ccccc2)[C@@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H21F5N4O2/c1-13-7-19(21,22)12-29(18(30)31-11-14-5-3-2-4-6-14)15(13)8-27-17-10-26-16(9-28-17)20(23,24)25/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,28)/t13-,15-/m1/s1
InChIKeyYRCWZSLBGACJSC-UKRRQHHQSA-N
MW444.40 g/mol
LogP4.59
Rot. Bonds5

About benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate

benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 130342158) has the molecular formula C20H21F5N4O2 and a molecular weight of 444.40 g/mol. Its IUPAC name is benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID130342158
Molecular FormulaC20H21F5N4O2
Molecular Weight444.40 g/mol
Exact Mass444.16
IUPAC Namebenzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@@H]1CC(F)(F)CN(C(=O)OCc2ccccc2)[C@@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H21F5N4O2/c1-13-7-19(21,22)12-29(18(30)31-11-14-5-3-2-4-6-14)15(13)8-27-17-10-26-16(9-28-17)20(23,24)25/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,28)/t13-,15-/m1/s1
InChIKeyYRCWZSLBGACJSC-UKRRQHHQSA-N
XLogP4.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 130342158) is benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate is C[C@@H]1CC(F)(F)CN(C(=O)OCc2ccccc2)[C@@H]1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is YRCWZSLBGACJSC-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H21F5N4O2/c1-13-7-19(21,22)12-29(18(30)31-11-14-5-3-2-4-6-14)15(13)8-27-17-10-26-16(9-28-17)20(23,24)25/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,28)/t13-,15-/m1/s1.
What are the key properties of benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 444.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130342158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).