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

C20H28F3N5O3 — CID 154885664

IUPAC1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.C2HF3O2/c1-3-15-4-5-17(19-10-15)12-22-8-6-16(7-9-22)11-23-13-18(14(2)24)20-21-23;3-2(4,5)1(6)7/h4-5,10,13-14,16,24H,3,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyDNNQDQZHWPKOLR-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.83
Rot. Bonds6

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

1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154885664) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154885664
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Name1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.C2HF3O2/c1-3-15-4-5-17(19-10-15)12-22-8-6-16(7-9-22)11-23-13-18(14(2)24)20-21-23;3-2(4,5)1(6)7/h4-5,10,13-14,16,24H,3,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyDNNQDQZHWPKOLR-UHFFFAOYSA-N
XLogP2.83
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154885664) is 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is DNNQDQZHWPKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.C2HF3O2/c1-3-15-4-5-17(19-10-15)12-22-8-6-16(7-9-22)11-23-13-18(14(2)24)20-21-23;3-2(4,5)1(6)7/h4-5,10,13-14,16,24H,3,6-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).