[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)

C21H29F6N5O5 — CID 154890079

IUPAC[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cc(CN2CCC(C(O)c3nccn3C)CC2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O.2C2HF3O2/c1-4-14-11-15(21(3)19-14)12-22-8-5-13(6-9-22)16(23)17-18-7-10-20(17)2;2*3-2(4,5)1(6)7/h7,10-11,13,16,23H,4-6,8-9,12H2,1-3H3;2*(H,6,7)
InChIKeyLHYQADZUEJXSOO-UHFFFAOYSA-N
MW545.48 g/mol
LogP2.93
Rot. Bonds5

About [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)

[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890079) has the molecular formula C21H29F6N5O5 and a molecular weight of 545.48 g/mol. Its IUPAC name is [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890079
Molecular FormulaC21H29F6N5O5
Molecular Weight545.48 g/mol
Exact Mass545.21
IUPAC Name[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cc(CN2CCC(C(O)c3nccn3C)CC2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O.2C2HF3O2/c1-4-14-11-15(21(3)19-14)12-22-8-5-13(6-9-22)16(23)17-18-7-10-20(17)2;2*3-2(4,5)1(6)7/h7,10-11,13,16,23H,4-6,8-9,12H2,1-3H3;2*(H,6,7)
InChIKeyLHYQADZUEJXSOO-UHFFFAOYSA-N
XLogP2.93
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1-methyl-1H-imidazol-2-yl){1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanol
CID 56864248
8-[(1-Methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746459
Methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
CID 17479182
(R)-(1-methylimidazol-2-yl)-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 95463342
(S)-(1-methylimidazol-2-yl)-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 95463344
(1-methyl-1H-imidazol-2-yl)(1-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-4-yl)methanol
CID 118783256
[1-[[1-(2,4-Difluorophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 119049222
(S)-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 124851170
(R)-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 124851171
[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 125166056
[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 125166057
(1-Methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154888656

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid) (CID 154890079) is [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid) is CCc1cc(CN2CCC(C(O)c3nccn3C)CC2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LHYQADZUEJXSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.2C2HF3O2/c1-4-14-11-15(21(3)19-14)12-22-8-5-13(6-9-22)16(23)17-18-7-10-20(17)2;2*3-2(4,5)1(6)7/h7,10-11,13,16,23H,4-6,8-9,12H2,1-3H3;2*(H,6,7).
What are the key properties of [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)?
[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).