3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C25H15F9N2O2 — CID 10053170

IUPAC3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(Cc2cccc(C(F)(F)F)c2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H15F9N2O2/c26-23(27,28)16-5-3-4-14(12-16)13-20-35-19-7-2-1-6-18(19)21(37)36(20)17-10-8-15(9-11-17)22(38,24(29,30)31)25(32,33)34/h1-12,38H,13H2
InChIKeyHBEMYQNVZFGYNI-UHFFFAOYSA-N
MW546.39 g/mol
LogP6.31
Rot. Bonds4

About 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 10053170) has the molecular formula C25H15F9N2O2 and a molecular weight of 546.39 g/mol. Its IUPAC name is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
PubChem CID10053170
Molecular FormulaC25H15F9N2O2
Molecular Weight546.39 g/mol
Exact Mass546.10
IUPAC Name3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(Cc2cccc(C(F)(F)F)c2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H15F9N2O2/c26-23(27,28)16-5-3-4-14(12-16)13-20-35-19-7-2-1-6-18(19)21(37)36(20)17-10-8-15(9-11-17)22(38,24(29,30)31)25(32,33)34/h1-12,38H,13H2
InChIKeyHBEMYQNVZFGYNI-UHFFFAOYSA-N
XLogP6.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.39
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 10053170) is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is O=c1c2ccccc2nc(Cc2cccc(C(F)(F)F)c2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The InChIKey is HBEMYQNVZFGYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F9N2O2/c26-23(27,28)16-5-3-4-14(12-16)13-20-35-19-7-2-1-6-18(19)21(37)36(20)17-10-8-15(9-11-17)22(38,24(29,30)31)25(32,33)34/h1-12,38H,13H2.
What are the key properties of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 546.39 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 10053170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).