1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol

C17H21F3N4O3 — CID 2796075

IUPAC1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
SMILESCOc1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H21F3N4O3/c1-26-13-2-4-14(5-3-13)27-11-12(25)10-21-8-9-23-16-22-7-6-15(24-16)17(18,19)20/h2-7,12,21,25H,8-11H2,1H3,(H,22,23,24)
InChIKeySTAUVZDEXRLSKJ-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.95
Rot. Bonds10

About 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol

1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol (PubChem CID 2796075) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
PubChem CID2796075
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
SMILESCOc1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H21F3N4O3/c1-26-13-2-4-14(5-3-13)27-11-12(25)10-21-8-9-23-16-22-7-6-15(24-16)17(18,19)20/h2-7,12,21,25H,8-11H2,1H3,(H,22,23,24)
InChIKeySTAUVZDEXRLSKJ-UHFFFAOYSA-N
XLogP1.95
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The IUPAC name of 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol (CID 2796075) is 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol is COc1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The InChIKey is STAUVZDEXRLSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-26-13-2-4-14(5-3-13)27-11-12(25)10-21-8-9-23-16-22-7-6-15(24-16)17(18,19)20/h2-7,12,21,25H,8-11H2,1H3,(H,22,23,24).
What are the key properties of 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol has a molecular weight of 386.37 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 2796075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).