1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one

C23H31F3N2OSi — CID 175383068

IUPAC1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one
SMILESCC(C)[Si](C(C)C)(C(C)C)C(CC(=O)c1ccccc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C23H31F3N2OSi/c1-15(2)30(16(3)4,17(5)6)21(14-20(29)18-10-8-7-9-11-18)19-12-13-27-22(28-19)23(24,25)26/h7-13,15-17,21H,14H2,1-6H3
InChIKeyNIPLXVVOUVYUHA-UHFFFAOYSA-N
MW436.59 g/mol
LogP7.07
Rot. Bonds8

About 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one

1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one (PubChem CID 175383068) has the molecular formula C23H31F3N2OSi and a molecular weight of 436.59 g/mol. Its IUPAC name is 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one.

Molecular Properties

Compound Name1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one
PubChem CID175383068
Molecular FormulaC23H31F3N2OSi
Molecular Weight436.59 g/mol
Exact Mass436.22
IUPAC Name1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one
SMILESCC(C)[Si](C(C)C)(C(C)C)C(CC(=O)c1ccccc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C23H31F3N2OSi/c1-15(2)30(16(3)4,17(5)6)21(14-20(29)18-10-8-7-9-11-18)19-12-13-27-22(28-19)23(24,25)26/h7-13,15-17,21H,14H2,1-6H3
InChIKeyNIPLXVVOUVYUHA-UHFFFAOYSA-N
XLogP7.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one?
The IUPAC name of 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one (CID 175383068) is 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one.
What is the SMILES notation for 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one?
The canonical SMILES for 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one is CC(C)[Si](C(C)C)(C(C)C)C(CC(=O)c1ccccc1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one?
The InChIKey is NIPLXVVOUVYUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2OSi/c1-15(2)30(16(3)4,17(5)6)21(14-20(29)18-10-8-7-9-11-18)19-12-13-27-22(28-19)23(24,25)26/h7-13,15-17,21H,14H2,1-6H3.
What are the key properties of 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one?
1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one has a molecular weight of 436.59 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-3-tri(propan-2-yl)silylpropan-1-one is sourced from PubChem (CID 175383068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).