1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C23H31F6N7O5 — CID 154890358

IUPAC1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)nc(N2CCC(n3cc(CN4CCCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7O.2C2HF3O2/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24;2*3-2(4,5)1(6)7/h10,12,17-18,27H,3-9,11,13H2,1-2H3;2*(H,6,7)
InChIKeyYNIYAPIXOWDBFU-UHFFFAOYSA-N
MW599.53 g/mol
LogP2.75
Rot. Bonds4

About 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)

1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890358) has the molecular formula C23H31F6N7O5 and a molecular weight of 599.53 g/mol. Its IUPAC name is 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890358
Molecular FormulaC23H31F6N7O5
Molecular Weight599.53 g/mol
Exact Mass599.23
IUPAC Name1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)nc(N2CCC(n3cc(CN4CCCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7O.2C2HF3O2/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24;2*3-2(4,5)1(6)7/h10,12,17-18,27H,3-9,11,13H2,1-2H3;2*(H,6,7)
InChIKeyYNIYAPIXOWDBFU-UHFFFAOYSA-N
XLogP2.75
TPSA157.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.53
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154884617
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
1-[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154887279
2-[4-[2-(3,5-Dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888065
4-[[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889426
N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892231
1-[[1-[[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154924856
[1-[1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]triazol-4-yl]methanol
CID 167824088
(3R)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol
CID 31160810
(3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol
CID 31160814
1-({1-[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)-3-piperidinol bis(trifluoroacetate) (salt)
CID 45238509
(4-{[4-(3-hydroxy-1-piperidinyl)-2-pyrimidinyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
CID 163317896

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 154890358) is 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)nc(N2CCC(n3cc(CN4CCCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YNIYAPIXOWDBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O.2C2HF3O2/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24;2*3-2(4,5)1(6)7/h10,12,17-18,27H,3-9,11,13H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).