[1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C18H24F3N5O3 — CID 154889382

IUPAC[1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(n3cc(CO)nn3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-2-13-3-4-14(17-9-13)10-20-7-5-16(6-8-20)21-11-15(12-22)18-19-21;3-2(4,5)1(6)7/h3-4,9,11,16,22H,2,5-8,10,12H2,1H3;(H,6,7)
InChIKeyHRMQTPICDMHTJE-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.20
Rot. Bonds5

About [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154889382) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154889382
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name[1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(n3cc(CO)nn3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-2-13-3-4-14(17-9-13)10-20-7-5-16(6-8-20)21-11-15(12-22)18-19-21;3-2(4,5)1(6)7/h3-4,9,11,16,22H,2,5-8,10,12H2,1H3;(H,6,7)
InChIKeyHRMQTPICDMHTJE-UHFFFAOYSA-N
XLogP2.20
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.20
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)-4-(methoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746853
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-Methyl-1H-1,2,3-triazol-5-yl)(2-(trifluoromethyl)pyridin-4-yl)methanol
CID 118021600
[3-[1-[(4-Fluorophenyl)methyl]pyrrolidin-3-yl]-5-pyridin-3-yltriazol-4-yl]methanol
CID 126733279
[5-(2,4-Difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol
CID 126733313
6-[6-(difluoromethyl)-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-3H-pyridazine-3-carboxylic acid
CID 135303792
2,2,2-Trifluoro-1-[1-[(5-propan-2-ylpyridin-2-yl)methyl]triazol-4-yl]ethanol
CID 137411149
2-[4-Pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid
CID 138707815
N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]formamide;3-methyl-2-(2,2,2-trifluoroethyl)pyridine
CID 145108121

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154889382) is [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCC(n3cc(CO)nn3)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is HRMQTPICDMHTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.C2HF3O2/c1-2-13-3-4-14(17-9-13)10-20-7-5-16(6-8-20)21-11-15(12-22)18-19-21;3-2(4,5)1(6)7/h3-4,9,11,16,22H,2,5-8,10,12H2,1H3;(H,6,7).
What are the key properties of [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 415.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).