2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C16H22F3N7O3 — CID 154890957

IUPAC2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCNc1ccnc(N2CCC(n3cc(CCO)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7O.C2HF3O2/c1-15-13-2-6-16-14(17-13)20-7-3-12(4-8-20)21-10-11(5-9-22)18-19-21;3-2(4,5)1(6)7/h2,6,10,12,22H,3-5,7-9H2,1H3,(H,15,16,17);(H,6,7)
InChIKeyRXZNRZWLZJTGHT-UHFFFAOYSA-N
MW417.39 g/mol
LogP1.12
Rot. Bonds5

About 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154890957) has the molecular formula C16H22F3N7O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154890957
Molecular FormulaC16H22F3N7O3
Molecular Weight417.39 g/mol
Exact Mass417.17
IUPAC Name2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCNc1ccnc(N2CCC(n3cc(CCO)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7O.C2HF3O2/c1-15-13-2-6-16-14(17-13)20-7-3-12(4-8-20)21-10-11(5-9-22)18-19-21;3-2(4,5)1(6)7/h2,6,10,12,22H,3-5,7-9H2,1H3,(H,15,16,17);(H,6,7)
InChIKeyRXZNRZWLZJTGHT-UHFFFAOYSA-N
XLogP1.12
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]propanoic acid
CID 137648362
2-(1-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol
CID 46984165
(2R)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 28698233
(2S)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 28698235
2-[1-[[(3R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 30876693
2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 30876694
2-[1-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol trifluoroacetate (salt)
CID 45177165
1-(1-{1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol
CID 45235002
4-[4-[4-[[Cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154884544
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154890957) is 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CNc1ccnc(N2CCC(n3cc(CCO)nn3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is RXZNRZWLZJTGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O.C2HF3O2/c1-15-13-2-6-16-14(17-13)20-7-3-12(4-8-20)21-10-11(5-9-22)18-19-21;3-2(4,5)1(6)7/h2,6,10,12,22H,3-5,7-9H2,1H3,(H,15,16,17);(H,6,7).
What are the key properties of 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 417.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).