1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C21H25F3N6O3 — CID 154888207

IUPAC1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3cccn3-c3cccnc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c1-15(26)19-14-25(22-21-19)16-6-10-23(11-7-16)13-18-5-3-9-24(18)17-4-2-8-20-12-17;3-2(4,5)1(6)7/h2-5,8-9,12,14-16,26H,6-7,10-11,13H2,1H3;(H,6,7)
InChIKeyDENUQCDUQAFGMR-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.99
Rot. Bonds5

About 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154888207) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154888207
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3cccn3-c3cccnc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c1-15(26)19-14-25(22-21-19)16-6-10-23(11-7-16)13-18-5-3-9-24(18)17-4-2-8-20-12-17;3-2(4,5)1(6)7/h2-5,8-9,12,14-16,26H,6-7,10-11,13H2,1H3;(H,6,7)
InChIKeyDENUQCDUQAFGMR-UHFFFAOYSA-N
XLogP2.99
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(Pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742934
(1R)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol
CID 28685399
(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol
CID 28685401
{1-[(1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol
CID 29259141
1-[1-(1-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]ethanol trifluoroacetate (salt)
CID 45234229
1-[1-[[1-[(5-Ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154885664
[(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154887067
1-[1-[1-[(1-Methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887791
4-[3-[[4-(Methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid
CID 154887814
2,2,2-Trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 154887831
1-[1-[1-[1-(2-Fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887858
[1-[[1-(1-Phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154888823

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154888207) is 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1cn(C2CCN(Cc3cccn3-c3cccnc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is DENUQCDUQAFGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.C2HF3O2/c1-15(26)19-14-25(22-21-19)16-6-10-23(11-7-16)13-18-5-3-9-24(18)17-4-2-8-20-12-17;3-2(4,5)1(6)7/h2-5,8-9,12,14-16,26H,6-7,10-11,13H2,1H3;(H,6,7).
What are the key properties of 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).