1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol

C22H23F3N4O3 — CID 118431452

IUPAC1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCOc1ncncc1C(O)(c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1)C(C)(C)C
InChIInChI=1S/C22H23F3N4O3/c1-20(2,3)22(30,16-11-26-13-29-19(16)31-4)18-8-5-14(9-28-18)17-7-6-15(10-27-17)32-12-21(23,24)25/h5-11,13,30H,12H2,1-4H3
InChIKeyNPYZSWNNGMXUSS-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.17
Rot. Bonds6

About 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol

1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol (PubChem CID 118431452) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
PubChem CID118431452
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCOc1ncncc1C(O)(c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1)C(C)(C)C
InChIInChI=1S/C22H23F3N4O3/c1-20(2,3)22(30,16-11-26-13-29-19(16)31-4)18-8-5-14(9-28-18)17-7-6-15(10-27-17)32-12-21(23,24)25/h5-11,13,30H,12H2,1-4H3
InChIKeyNPYZSWNNGMXUSS-UHFFFAOYSA-N
XLogP4.17
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The IUPAC name of 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol (CID 118431452) is 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol.
What is the SMILES notation for 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The canonical SMILES for 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol is COc1ncncc1C(O)(c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1)C(C)(C)C.
What is the InChIKey of 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The InChIKey is NPYZSWNNGMXUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-20(2,3)22(30,16-11-26-13-29-19(16)31-4)18-8-5-14(9-28-18)17-7-6-15(10-27-17)32-12-21(23,24)25/h5-11,13,30H,12H2,1-4H3.
What are the key properties of 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol has a molecular weight of 448.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypyrimidin-5-yl)-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 118431452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).