1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol

C21H24F3N3O2 — CID 130366375

IUPAC1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(C(O)C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-14(16-3-2-15-6-11-29-18(15)12-16)26-7-9-27(10-8-26)19-5-4-17(13-25-19)20(28)21(22,23)24/h2-5,12-14,20,28H,6-11H2,1H3
InChIKeyGYJRTSUAYLKBBS-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.50
Rot. Bonds4

About 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol

1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 130366375) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID130366375
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(C(O)C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-14(16-3-2-15-6-11-29-18(15)12-16)26-7-9-27(10-8-26)19-5-4-17(13-25-19)20(28)21(22,23)24/h2-5,12-14,20,28H,6-11H2,1H3
InChIKeyGYJRTSUAYLKBBS-UHFFFAOYSA-N
XLogP3.50
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol (CID 130366375) is 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol is CC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(C(O)C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is GYJRTSUAYLKBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-14(16-3-2-15-6-11-29-18(15)12-16)26-7-9-27(10-8-26)19-5-4-17(13-25-19)20(28)21(22,23)24/h2-5,12-14,20,28H,6-11H2,1H3.
What are the key properties of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 407.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 130366375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).