(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol

C20H22F3N3O3 — CID 7189234

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
SMILESO[C@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)15-2-4-19(24-12-15)26-7-5-25(6-8-26)13-16(27)14-1-3-17-18(11-14)29-10-9-28-17/h1-4,11-12,16,27H,5-10,13H2/t16-/m1/s1
InChIKeyXMQLESRIPICZMY-MRXNPFEDSA-N
MW409.41 g/mol
LogP2.73
Rot. Bonds4

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 7189234) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
PubChem CID7189234
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
SMILESO[C@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)15-2-4-19(24-12-15)26-7-5-25(6-8-26)13-16(27)14-1-3-17-18(11-14)29-10-9-28-17/h1-4,11-12,16,27H,5-10,13H2/t16-/m1/s1
InChIKeyXMQLESRIPICZMY-MRXNPFEDSA-N
XLogP2.73
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol (CID 7189234) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol is O[C@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is XMQLESRIPICZMY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)15-2-4-19(24-12-15)26-7-5-25(6-8-26)13-16(27)14-1-3-17-18(11-14)29-10-9-28-17/h1-4,11-12,16,27H,5-10,13H2/t16-/m1/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 409.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 7189234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).