4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

C22H28F6N8O5 — CID 154889449

IUPAC4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nccc(N2CCCC(Cn3cc(CN4CCNC(=O)C4)nn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N8O.2C2HF3O2/c1-14-19-5-4-17(21-14)25-7-2-3-15(9-25)10-26-12-16(22-23-26)11-24-8-6-20-18(27)13-24;2*3-2(4,5)1(6)7/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,27);2*(H,6,7)
InChIKeyNSJYJGPXNVLRFJ-UHFFFAOYSA-N
MW598.51 g/mol
LogP1.49
Rot. Bonds5

About 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889449) has the molecular formula C22H28F6N8O5 and a molecular weight of 598.51 g/mol. Its IUPAC name is 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889449
Molecular FormulaC22H28F6N8O5
Molecular Weight598.51 g/mol
Exact Mass598.21
IUPAC Name4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nccc(N2CCCC(Cn3cc(CN4CCNC(=O)C4)nn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N8O.2C2HF3O2/c1-14-19-5-4-17(21-14)25-7-2-3-15(9-25)10-26-12-16(22-23-26)11-24-8-6-20-18(27)13-24;2*3-2(4,5)1(6)7/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,27);2*(H,6,7)
InChIKeyNSJYJGPXNVLRFJ-UHFFFAOYSA-N
XLogP1.49
TPSA166.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.51
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CID 137660848
1-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 118965336
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
CID 118965443
2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one
CID 173707721
2-Amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one
CID 174004285
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-(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
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 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 154889449) is 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1nccc(N2CCCC(Cn3cc(CN4CCNC(=O)C4)nn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NSJYJGPXNVLRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O.2C2HF3O2/c1-14-19-5-4-17(21-14)25-7-2-3-15(9-25)10-26-12-16(22-23-26)11-24-8-6-20-18(27)13-24;2*3-2(4,5)1(6)7/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,27);2*(H,6,7).
What are the key properties of 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.51 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).