(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid

C12H15F3N4O2 — CID 141419434

IUPAC(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid
SMILESC[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-7-8(3-2-4-19(7)11(20)21)18-10-6-16-9(5-17-10)12(13,14)15/h5-8H,2-4H2,1H3,(H,17,18)(H,20,21)/t7-,8+/m0/s1
InChIKeyOAQAYCFXKYRCCK-JGVFFNPUSA-N
MW304.27 g/mol
LogP2.44
Rot. Bonds2

About (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid

(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 141419434) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID141419434
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid
SMILESC[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-7-8(3-2-4-19(7)11(20)21)18-10-6-16-9(5-17-10)12(13,14)15/h5-8H,2-4H2,1H3,(H,17,18)(H,20,21)/t7-,8+/m0/s1
InChIKeyOAQAYCFXKYRCCK-JGVFFNPUSA-N
XLogP2.44
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171557813
tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 66646555
(1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 67538717
(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68386796
1-[2-(1-Ethylpiperidin-4-yl)ethyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
CID 69915032
(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 N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate
CID 71233218
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 (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid (CID 141419434) is (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid is C[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)O.
What is the InChIKey of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is OAQAYCFXKYRCCK-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-7-8(3-2-4-19(7)11(20)21)18-10-6-16-9(5-17-10)12(13,14)15/h5-8H,2-4H2,1H3,(H,17,18)(H,20,21)/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 141419434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).