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

C25H27F5N4O5 — CID 144657066

IUPAC2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one
SMILESO=C(O)C(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCN3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C23H25F3N4O3.C2H2F2O2/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;3-1(4)2(5)6/h1-4,11-12,15,31H,5-10,13-14H2,(H,27,28,32);1H,(H,5,6)
InChIKeyKPDYIHXAEZBQQL-UHFFFAOYSA-N
MW558.50 g/mol
LogP3.33
Rot. Bonds8

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

2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one (PubChem CID 144657066) has the molecular formula C25H27F5N4O5 and a molecular weight of 558.50 g/mol. Its IUPAC name is 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one
PubChem CID144657066
Molecular FormulaC25H27F5N4O5
Molecular Weight558.50 g/mol
Exact Mass558.19
IUPAC Name2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one
SMILESO=C(O)C(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCN3CCN(CC(F)(F)F)CC3)cc12
InChIInChI=1S/C23H25F3N4O3.C2H2F2O2/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;3-1(4)2(5)6/h1-4,11-12,15,31H,5-10,13-14H2,(H,27,28,32);1H,(H,5,6)
InChIKeyKPDYIHXAEZBQQL-UHFFFAOYSA-N
XLogP3.33
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 53.33
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 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one (CID 144657066) is 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one is O=C(O)C(F)F.O=c1[nH]cnc2c(O)cc(-c3ccccc3COCCN3CCN(CC(F)(F)F)CC3)cc12.
What is the InChIKey of 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one?
The InChIKey is KPDYIHXAEZBQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3.C2H2F2O2/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;3-1(4)2(5)6/h1-4,11-12,15,31H,5-10,13-14H2,(H,27,28,32);1H,(H,5,6).
What are the key properties of 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one?
2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one has a molecular weight of 558.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroacetic acid;8-hydroxy-6-[2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxymethyl]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 144657066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).