tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate

C21H32F3N5O2 — CID 71233218

IUPACtert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC1CCCN(c2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H32F3N5O2/c1-20(2,3)31-19(30)28-16-9-5-4-8-15(16)27-14-7-6-10-29(13-14)18-12-25-17(11-26-18)21(22,23)24/h11-12,14-16,27H,4-10,13H2,1-3H3,(H,28,30)/t14?,15-,16-/m1/s1
InChIKeyJTNPOKPFQZCBRU-ANGDWKNPSA-N
MW443.51 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate (PubChem CID 71233218) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate
PubChem CID71233218
Molecular FormulaC21H32F3N5O2
Molecular Weight443.51 g/mol
Exact Mass443.25
IUPAC Nametert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC1CCCN(c2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H32F3N5O2/c1-20(2,3)31-19(30)28-16-9-5-4-8-15(16)27-14-7-6-10-29(13-14)18-12-25-17(11-26-18)21(22,23)24/h11-12,14-16,27H,4-10,13H2,1-3H3,(H,28,30)/t14?,15-,16-/m1/s1
InChIKeyJTNPOKPFQZCBRU-ANGDWKNPSA-N
XLogP3.89
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

4-[2-(5-Trifluoromethylpyrazinyl)]-1-piperazinecarboxylic acid tert-butyl ester
CID 53485512
1,1-dimethylethyl (1S,4S,6S)-4-({[5-(trifluoromethyl)-2-pyrazinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396005
tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 66646555
tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70812757
(1R,2R)-N1-((S)-1-(5-(trifluoromethyl)pyrazin-2-yl)piperidin-3-yl)cyclohexane-1,2-diamine
CID 71233138
(1R,2R)-2-N-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 71233139
Tert-butyl 4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 72287421
Tert-butyl 5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 77927592
2-N-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 78043228
2-N-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 89686637
[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 89686803
[2-[[1-[5-(Trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 89686804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate (CID 71233218) is tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC1CCCN(c2cnc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate?
The InChIKey is JTNPOKPFQZCBRU-ANGDWKNPSA-N. The full InChI is InChI=1S/C21H32F3N5O2/c1-20(2,3)31-19(30)28-16-9-5-4-8-15(16)27-14-7-6-10-29(13-14)18-12-25-17(11-26-18)21(22,23)24/h11-12,14-16,27H,4-10,13H2,1-3H3,(H,28,30)/t14?,15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate has a molecular weight of 443.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 71233218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).