[4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate

C26H25F6N3O4 — CID 136608263

IUPAC[4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)[nH]cnc12)C(F)(F)F
InChIInChI=1S/C26H25F6N3O4/c27-25(28,29)14-35-8-5-16(6-9-35)7-10-38-13-17-3-1-2-4-19(17)18-11-20-22(33-15-34-23(20)36)21(12-18)39-24(37)26(30,31)32/h1-4,11-12,15-16H,5-10,13-14H2,(H,33,34,36)
InChIKeySXPBJIUAOAVLQZ-UHFFFAOYSA-N
MW557.49 g/mol
LogP5.24
Rot. Bonds8

About [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate

[4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate (PubChem CID 136608263) has the molecular formula C26H25F6N3O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate
PubChem CID136608263
Molecular FormulaC26H25F6N3O4
Molecular Weight557.49 g/mol
Exact Mass557.17
IUPAC Name[4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)[nH]cnc12)C(F)(F)F
InChIInChI=1S/C26H25F6N3O4/c27-25(28,29)14-35-8-5-16(6-9-35)7-10-38-13-17-3-1-2-4-19(17)18-11-20-22(33-15-34-23(20)36)21(12-18)39-24(37)26(30,31)32/h1-4,11-12,15-16H,5-10,13-14H2,(H,33,34,36)
InChIKeySXPBJIUAOAVLQZ-UHFFFAOYSA-N
XLogP5.24
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate (CID 136608263) is [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate is O=C(Oc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)[nH]cnc12)C(F)(F)F.
What is the InChIKey of [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate?
The InChIKey is SXPBJIUAOAVLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O4/c27-25(28,29)14-35-8-5-16(6-9-35)7-10-38-13-17-3-1-2-4-19(17)18-11-20-22(33-15-34-23(20)36)21(12-18)39-24(37)26(30,31)32/h1-4,11-12,15-16H,5-10,13-14H2,(H,33,34,36).
What are the key properties of [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate?
[4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 557.49 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-3H-quinazolin-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 136608263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).