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

C20H24F3N3O2 — CID 4882439

IUPAC1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H24F3N3O2/c1-15-2-5-18(6-3-15)28-14-17(27)13-25-8-10-26(11-9-25)19-7-4-16(12-24-19)20(21,22)23/h2-7,12,17,27H,8-11,13-14H2,1H3
InChIKeyXGKSUZKZUHDEOS-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.97
Rot. Bonds6

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

1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 4882439) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
PubChem CID4882439
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H24F3N3O2/c1-15-2-5-18(6-3-15)28-14-17(27)13-25-8-10-26(11-9-25)19-7-4-16(12-24-19)20(21,22)23/h2-7,12,17,27H,8-11,13-14H2,1H3
InChIKeyXGKSUZKZUHDEOS-UHFFFAOYSA-N
XLogP2.97
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol (CID 4882439) is 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol is Cc1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The InChIKey is XGKSUZKZUHDEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-15-2-5-18(6-3-15)28-14-17(27)13-25-8-10-26(11-9-25)19-7-4-16(12-24-19)20(21,22)23/h2-7,12,17,27H,8-11,13-14H2,1H3.
What are the key properties of 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol?
1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 395.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4882439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).