1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

C22H19F6N3O — CID 118443772

IUPAC1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H19F6N3O/c1-19(2,3)20(32,15-10-29-12-30-11-15)18-7-4-13(9-31-18)16-6-5-14(21(23,24)25)8-17(16)22(26,27)28/h4-12,32H,1-3H3
InChIKeyOZROIJQPOAATSX-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.86
Rot. Bonds3

About 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (PubChem CID 118443772) has the molecular formula C22H19F6N3O and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.

Molecular Properties

Compound Name1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
PubChem CID118443772
Molecular FormulaC22H19F6N3O
Molecular Weight455.40 g/mol
Exact Mass455.14
IUPAC Name1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H19F6N3O/c1-19(2,3)20(32,15-10-29-12-30-11-15)18-7-4-13(9-31-18)16-6-5-14(21(23,24)25)8-17(16)22(26,27)28/h4-12,32H,1-3H3
InChIKeyOZROIJQPOAATSX-UHFFFAOYSA-N
XLogP5.86
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The IUPAC name of 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (CID 118443772) is 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.
What is the SMILES notation for 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The canonical SMILES for 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cn1.
What is the InChIKey of 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The InChIKey is OZROIJQPOAATSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O/c1-19(2,3)20(32,15-10-29-12-30-11-15)18-7-4-13(9-31-18)16-6-5-14(21(23,24)25)8-17(16)22(26,27)28/h4-12,32H,1-3H3.
What are the key properties of 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol has a molecular weight of 455.40 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is sourced from PubChem (CID 118443772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).