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

C25H26F6N4O5 — CID 136959576

IUPAC8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-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(-c3ccccc3COCCN3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C23H25F3N4O3.C2HF3O2/c24-23(25,26)14-30-7-5-29(6-8-30)9-10-33-13-16-3-1-2-4-18(16)17-11-19-21(20(31)12-17)27-15-28-22(19)32;3-2(4,5)1(6)7/h1-4,11-12,15,31H,5-10,13-14H2,(H,27,28,32);(H,6,7)
InChIKeyDKYKCSBENCLHBS-UHFFFAOYSA-N
MW576.49 g/mol
LogP3.63
Rot. Bonds7

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

8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136959576) has the molecular formula C25H26F6N4O5 and a molecular weight of 576.49 g/mol. Its IUPAC name is 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136959576
Molecular FormulaC25H26F6N4O5
Molecular Weight576.49 g/mol
Exact Mass576.18
IUPAC Name8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-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(-c3ccccc3COCCN3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C23H25F3N4O3.C2HF3O2/c24-23(25,26)14-30-7-5-29(6-8-30)9-10-33-13-16-3-1-2-4-18(16)17-11-19-21(20(31)12-17)27-15-28-22(19)32;3-2(4,5)1(6)7/h1-4,11-12,15,31H,5-10,13-14H2,(H,27,28,32);(H,6,7)
InChIKeyDKYKCSBENCLHBS-UHFFFAOYSA-N
XLogP3.63
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.49
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136959576) is 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-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(-c3ccccc3COCCN3CCN(CC(F)(F)F)CC3)cc12.
What is the InChIKey of 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is DKYKCSBENCLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3.C2HF3O2/c24-23(25,26)14-30-7-5-29(6-8-30)9-10-33-13-16-3-1-2-4-18(16)17-11-19-21(20(31)12-17)27-15-28-22(19)32;3-2(4,5)1(6)7/h1-4,11-12,15,31H,5-10,13-14H2,(H,27,28,32);(H,6,7).
What are the key properties of 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 576.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136959576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).