2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

C23H31F6N7O4 — CID 154890440

IUPAC2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1CCC[C@H](C)N1Cc1cn(C2CCN(c3cnccn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7.2C2HF3O2/c1-15-4-3-5-16(2)25(15)13-17-14-26(23-22-17)18-6-10-24(11-7-18)19-12-20-8-9-21-19;2*3-2(4,5)1(6)7/h8-9,12,14-16,18H,3-7,10-11,13H2,1-2H3;2*(H,6,7)/t15-,16+;;
InChIKeyMLORCPQQVGELEF-TYIJTUDGSA-N
MW583.53 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890440) has the molecular formula C23H31F6N7O4 and a molecular weight of 583.53 g/mol. Its IUPAC name is 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890440
Molecular FormulaC23H31F6N7O4
Molecular Weight583.53 g/mol
Exact Mass583.23
IUPAC Name2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1CCC[C@H](C)N1Cc1cn(C2CCN(c3cnccn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7.2C2HF3O2/c1-15-4-3-5-16(2)25(15)13-17-14-26(23-22-17)18-6-10-24(11-7-18)19-12-20-8-9-21-19;2*3-2(4,5)1(6)7/h8-9,12,14-16,18H,3-7,10-11,13H2,1-2H3;2*(H,6,7)/t15-,16+;;
InChIKeyMLORCPQQVGELEF-TYIJTUDGSA-N
XLogP3.94
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[4-[[Cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154884544
4-[4-[4-[(3-Methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885372
1-[[1-[(1-Pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885750
4-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885794
3-[4-[[4-(Methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 154886208
1-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887289
[1-[1-(3-Methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888462
[1-[(1-Pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154890115
1-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890319
4-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154891282
1-[[1-[(1-Pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
CID 154891680
2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine
CID 31161132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 154890440) is 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1CCC[C@H](C)N1Cc1cn(C2CCN(c3cnccn3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MLORCPQQVGELEF-TYIJTUDGSA-N. The full InChI is InChI=1S/C19H29N7.2C2HF3O2/c1-15-4-3-5-16(2)25(15)13-17-14-26(23-22-17)18-6-10-24(11-7-18)19-12-20-8-9-21-19;2*3-2(4,5)1(6)7/h8-9,12,14-16,18H,3-7,10-11,13H2,1-2H3;2*(H,6,7)/t15-,16+;;.
What are the key properties of 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).