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

C20H27F6N5O5 — CID 154888656

IUPAC(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccn(CCN2CCC(C(O)c3nccn3C)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.2C2HF3O2/c1-13-3-9-21(18-13)12-11-20-7-4-14(5-8-20)15(22)16-17-6-10-19(16)2;2*3-2(4,5)1(6)7/h3,6,9-10,14-15,22H,4-5,7-8,11-12H2,1-2H3;2*(H,6,7)
InChIKeyZKOMZUYJXVFKCL-UHFFFAOYSA-N
MW531.45 g/mol
LogP2.64
Rot. Bonds5

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

(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888656) has the molecular formula C20H27F6N5O5 and a molecular weight of 531.45 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888656
Molecular FormulaC20H27F6N5O5
Molecular Weight531.45 g/mol
Exact Mass531.19
IUPAC Name(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccn(CCN2CCC(C(O)c3nccn3C)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.2C2HF3O2/c1-13-3-9-21(18-13)12-11-20-7-4-14(5-8-20)15(22)16-17-6-10-19(16)2;2*3-2(4,5)1(6)7/h3,6,9-10,14-15,22H,4-5,7-8,11-12H2,1-2H3;2*(H,6,7)
InChIKeyZKOMZUYJXVFKCL-UHFFFAOYSA-N
XLogP2.64
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
(1-Methylimidazol-2-yl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanol
CID 133395724
(1-Methylimidazol-2-yl)-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 133395928
(1-Methylimidazol-2-yl)-[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanol
CID 133395930
1-[1-[[1-(6-Pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890037
[1-[(3-Ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol;bis(2,2,2-trifluoroacetic acid)
CID 154890079
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
8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824913
N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 166256568
(R)-(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol
CID 28374685
(S)-(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol
CID 28374688
(1-methyl-1H-imidazol-2-yl){1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-piperidinyl}methanol
CID 45228146

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (CID 154888656) is (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is Cc1ccn(CCN2CCC(C(O)c3nccn3C)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZKOMZUYJXVFKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O.2C2HF3O2/c1-13-3-9-21(18-13)12-11-20-7-4-14(5-8-20)15(22)16-17-6-10-19(16)2;2*3-2(4,5)1(6)7/h3,6,9-10,14-15,22H,4-5,7-8,11-12H2,1-2H3;2*(H,6,7).
What are the key properties of (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).