8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C26H27F6N3O5 — CID 136608261

IUPAC8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCC3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C24H26F3N3O3.C2HF3O2/c25-24(26,27)14-30-8-5-16(6-9-30)7-10-33-13-17-3-1-2-4-19(17)18-11-20-22(21(31)12-18)28-15-29-23(20)32;3-2(4,5)1(6)7/h1-4,11-12,15-16,31H,5-10,13-14H2,(H,28,29,32);(H,6,7)
InChIKeyUQPYEWYTYHJLIR-UHFFFAOYSA-N
MW575.51 g/mol
LogP5.11
Rot. Bonds7

About 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136608261) has the molecular formula C26H27F6N3O5 and a molecular weight of 575.51 g/mol. Its IUPAC name is 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136608261
Molecular FormulaC26H27F6N3O5
Molecular Weight575.51 g/mol
Exact Mass575.19
IUPAC Name8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCC3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C24H26F3N3O3.C2HF3O2/c25-24(26,27)14-30-8-5-16(6-9-30)7-10-33-13-17-3-1-2-4-19(17)18-11-20-22(21(31)12-18)28-15-29-23(20)32;3-2(4,5)1(6)7/h1-4,11-12,15-16,31H,5-10,13-14H2,(H,28,29,32);(H,6,7)
InChIKeyUQPYEWYTYHJLIR-UHFFFAOYSA-N
XLogP5.11
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136608261) is 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCC3CCN(CC(F)(F)F)CC3)cc12.
What is the InChIKey of 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is UQPYEWYTYHJLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3.C2HF3O2/c25-24(26,27)14-30-8-5-16(6-9-30)7-10-33-13-17-3-1-2-4-19(17)18-11-20-22(21(31)12-18)28-15-29-23(20)32;3-2(4,5)1(6)7/h1-4,11-12,15-16,31H,5-10,13-14H2,(H,28,29,32);(H,6,7).
What are the key properties of 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 575.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136608261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).