1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C22H29F4N5O3 — CID 154887858

IUPAC1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(C3CCN(c4ccccc4F)CC3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28FN5O.C2HF3O2/c1-15(27)19-14-26(23-22-19)17-8-10-24(11-9-17)16-6-12-25(13-7-16)20-5-3-2-4-18(20)21;3-2(4,5)1(6)7/h2-5,14-17,27H,6-13H2,1H3;(H,6,7)
InChIKeyXDYRBEJEEFDGIN-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.41
Rot. Bonds4

About 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154887858) has the molecular formula C22H29F4N5O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154887858
Molecular FormulaC22H29F4N5O3
Molecular Weight487.50 g/mol
Exact Mass487.22
IUPAC Name1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(C3CCN(c4ccccc4F)CC3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28FN5O.C2HF3O2/c1-15(27)19-14-26(23-22-19)17-8-10-24(11-9-17)16-6-12-25(13-7-16)20-5-3-2-4-18(20)21;3-2(4,5)1(6)7/h2-5,14-17,27H,6-13H2,1H3;(H,6,7)
InChIKeyXDYRBEJEEFDGIN-UHFFFAOYSA-N
XLogP3.41
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154887858) is 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1cn(C2CCN(C3CCN(c4ccccc4F)CC3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is XDYRBEJEEFDGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.C2HF3O2/c1-15(27)19-14-26(23-22-19)17-8-10-24(11-9-17)16-6-12-25(13-7-16)20-5-3-2-4-18(20)21;3-2(4,5)1(6)7/h2-5,14-17,27H,6-13H2,1H3;(H,6,7).
What are the key properties of 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 487.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).