1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol

C21H26F3N3O3 — CID 42884056

IUPAC1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H26F3N3O3/c1-2-29-18-4-6-19(7-5-18)30-15-17(28)14-26-9-11-27(12-10-26)20-8-3-16(13-25-20)21(22,23)24/h3-8,13,17,28H,2,9-12,14-15H2,1H3
InChIKeyZXIYZEZVRUAERZ-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.06
Rot. Bonds8

About 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol

1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 42884056) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
PubChem CID42884056
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H26F3N3O3/c1-2-29-18-4-6-19(7-5-18)30-15-17(28)14-26-9-11-27(12-10-26)20-8-3-16(13-25-20)21(22,23)24/h3-8,13,17,28H,2,9-12,14-15H2,1H3
InChIKeyZXIYZEZVRUAERZ-UHFFFAOYSA-N
XLogP3.06
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol (CID 42884056) is 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol is CCOc1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The InChIKey is ZXIYZEZVRUAERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-2-29-18-4-6-19(7-5-18)30-15-17(28)14-26-9-11-27(12-10-26)20-8-3-16(13-25-20)21(22,23)24/h3-8,13,17,28H,2,9-12,14-15H2,1H3.
What are the key properties of 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 425.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 42884056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).