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

C23H31F6N7O4 — CID 154891680

IUPAC1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(CN4CCCCCC4)nn3)CC2)cn1
InChIInChI=1S/C19H29N7.2C2HF3O2/c1-2-4-10-24(9-3-1)15-18-16-26(23-22-18)14-17-5-11-25(12-6-17)19-13-20-7-8-21-19;2*3-2(4,5)1(6)7/h7-8,13,16-17H,1-6,9-12,14-15H2;2*(H,6,7)
InChIKeyPCRMBUSTFUXYSX-UHFFFAOYSA-N
MW583.53 g/mol
LogP3.63
Rot. Bonds5

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

1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891680) has the molecular formula C23H31F6N7O4 and a molecular weight of 583.53 g/mol. Its IUPAC name is 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891680
Molecular FormulaC23H31F6N7O4
Molecular Weight583.53 g/mol
Exact Mass583.23
IUPAC Name1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(CN4CCCCCC4)nn3)CC2)cn1
InChIInChI=1S/C19H29N7.2C2HF3O2/c1-2-4-10-24(9-3-1)15-18-16-26(23-22-18)14-17-5-11-25(12-6-17)19-13-20-7-8-21-19;2*3-2(4,5)1(6)7/h7-8,13,16-17H,1-6,9-12,14-15H2;2*(H,6,7)
InChIKeyPCRMBUSTFUXYSX-UHFFFAOYSA-N
XLogP3.63
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[[1-[(1-Pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885750
3-[4-[[4-(Methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 154886208
(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154886450
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
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]-1H-1,2,3-triazol-4-yl}methyl)azepane
CID 31162737

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) (CID 154891680) is 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(CN4CCCCCC4)nn3)CC2)cn1.
What is the InChIKey of 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PCRMBUSTFUXYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7.2C2HF3O2/c1-2-4-10-24(9-3-1)15-18-16-26(23-22-18)14-17-5-11-25(12-6-17)19-13-20-7-8-21-19;2*3-2(4,5)1(6)7/h7-8,13,16-17H,1-6,9-12,14-15H2;2*(H,6,7).
What are the key properties of 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)?
1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).