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

C22H30F6N8O4 — CID 154889480

IUPAC1-[[1-[(1-pyrimidin-2-ylpiperidin-4-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(N2CCC(Cn3cc(CN4CCCNCC4)nn3)CC2)nc1
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-6-20-18(21-7-1)25-10-3-16(4-11-25)13-26-15-17(22-23-26)14-24-9-2-5-19-8-12-24;2*3-2(4,5)1(6)7/h1,6-7,15-16,19H,2-5,8-14H2;2*(H,6,7)
InChIKeyFJIBQGNSKSXNAZ-UHFFFAOYSA-N
MW584.52 g/mol
LogP2.05
Rot. Bonds5

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

1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889480) has the molecular formula C22H30F6N8O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889480
Molecular FormulaC22H30F6N8O4
Molecular Weight584.52 g/mol
Exact Mass584.23
IUPAC Name1-[[1-[(1-pyrimidin-2-ylpiperidin-4-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(N2CCC(Cn3cc(CN4CCCNCC4)nn3)CC2)nc1
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-6-20-18(21-7-1)25-10-3-16(4-11-25)13-26-15-17(22-23-26)14-24-9-2-5-19-8-12-24;2*3-2(4,5)1(6)7/h1,6-7,15-16,19H,2-5,8-14H2;2*(H,6,7)
InChIKeyFJIBQGNSKSXNAZ-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

N-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118744510
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-[[1-[[1-(2,5-Dimethylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]-3-methylpiperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154884693
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
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
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
1-[[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154887156
4-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
CID 154887175
(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888202
5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154888260
5-Methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154888460

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 154889480) is 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-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(N2CCC(Cn3cc(CN4CCCNCC4)nn3)CC2)nc1.
What is the InChIKey of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FJIBQGNSKSXNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8.2C2HF3O2/c1-6-20-18(21-7-1)25-10-3-16(4-11-25)13-26-15-17(22-23-26)14-24-9-2-5-19-8-12-24;2*3-2(4,5)1(6)7/h1,6-7,15-16,19H,2-5,8-14H2;2*(H,6,7).
What are the key properties of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-[[1-[(1-pyrimidin-2-ylpiperidin-4-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-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).