1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N8O4 — CID 154885750

IUPAC1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC(Cn3cc(CN4CCCNCC4)nn3)C2)cn1
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-3-16(12-25(9-1)18-11-20-5-6-21-18)13-26-15-17(22-23-26)14-24-8-2-4-19-7-10-24;2*3-2(4,5)1(6)7/h5-6,11,15-16,19H,1-4,7-10,12-14H2;2*(H,6,7)
InChIKeyJBDQZOZVSXVOJX-UHFFFAOYSA-N
MW584.52 g/mol
LogP2.05
Rot. Bonds5

About 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885750) has the molecular formula C22H30F6N8O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885750
Molecular FormulaC22H30F6N8O4
Molecular Weight584.52 g/mol
Exact Mass584.23
IUPAC Name1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC(Cn3cc(CN4CCCNCC4)nn3)C2)cn1
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-3-16(12-25(9-1)18-11-20-5-6-21-18)13-26-15-17(22-23-26)14-24-8-2-4-19-7-10-24;2*3-2(4,5)1(6)7/h5-6,11,15-16,19H,1-4,7-10,12-14H2;2*(H,6,7)
InChIKeyJBDQZOZVSXVOJX-UHFFFAOYSA-N
XLogP2.05
TPSA149.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[1-[1-(2,5-Dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885761
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-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889480
[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
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
1-[[1-[(1-Pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
CID 154891680
1-[(1-{[1-(2-pyrazinyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepane bis(trifluoroacetate)
CID 45191798

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 154885750) is 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC(Cn3cc(CN4CCCNCC4)nn3)C2)cn1.
What is the InChIKey of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JBDQZOZVSXVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8.2C2HF3O2/c1-3-16(12-25(9-1)18-11-20-5-6-21-18)13-26-15-17(22-23-26)14-24-8-2-4-19-7-10-24;2*3-2(4,5)1(6)7/h5-6,11,15-16,19H,1-4,7-10,12-14H2;2*(H,6,7).
What are the key properties of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.52 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).