2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol

C18H21F6N5O3 — CID 154887831

IUPAC2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)nn1
InChIInChI=1S/C16H20F3N5O.C2HF3O2/c17-16(18,19)15-2-1-13(7-20-15)8-23-5-3-12(4-6-23)9-24-10-14(11-25)21-22-24;3-2(4,5)1(6)7/h1-2,7,10,12,25H,3-6,8-9,11H2;(H,6,7)
InChIKeyZAZMBUXJVSYWLC-UHFFFAOYSA-N
MW469.39 g/mol
LogP2.73
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol

2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol (PubChem CID 154887831) has the molecular formula C18H21F6N5O3 and a molecular weight of 469.39 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
PubChem CID154887831
Molecular FormulaC18H21F6N5O3
Molecular Weight469.39 g/mol
Exact Mass469.15
IUPAC Name2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)nn1
InChIInChI=1S/C16H20F3N5O.C2HF3O2/c17-16(18,19)15-2-1-13(7-20-15)8-23-5-3-12(4-6-23)9-24-10-14(11-25)21-22-24;3-2(4,5)1(6)7/h1-2,7,10,12,25H,3-6,8-9,11H2;(H,6,7)
InChIKeyZAZMBUXJVSYWLC-UHFFFAOYSA-N
XLogP2.73
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Pyridin-3-yltriazol-1-yl)propanoic acid
CID 12461578
2-(1-{1-[3-(4-pyridinyl)propanoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol trifluoroacetate (salt)
CID 46990142
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746097
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746387
1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746853
4-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746857
4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746859
N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747046
N,N-dimethyl-2-[[1-methyl-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747048
N-methyl-N-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]propan-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747117
N,N-dimethyl-1-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747119
[1-(3,5-bis-trifluoromethyl-benzyl)-5-pyridin-3-yl-1H-[1,2,3]triazol-4-yl]-methanol
CID 86601206

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol?
The IUPAC name of 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol (CID 154887831) is 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol?
The canonical SMILES for 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol is O=C(O)C(F)(F)F.OCc1cn(CC2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)nn1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol?
The InChIKey is ZAZMBUXJVSYWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.C2HF3O2/c17-16(18,19)15-2-1-13(7-20-15)8-23-5-3-12(4-6-23)9-24-10-14(11-25)21-22-24;3-2(4,5)1(6)7/h1-2,7,10,12,25H,3-6,8-9,11H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol?
2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol has a molecular weight of 469.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol is sourced from PubChem (CID 154887831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).