5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine

C22H15F5N4O2 — CID 59223056

IUPAC5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine
SMILESFc1ccc(F)c2c(NCCOc3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)ncnc12
InChIInChI=1S/C22H15F5N4O2/c23-16-5-6-17(24)20-19(16)21(31-12-30-20)29-9-10-32-14-1-3-15(4-2-14)33-18-11-13(7-8-28-18)22(25,26)27/h1-8,11-12H,9-10H2,(H,29,30,31)
InChIKeyYLPIGRPIQIFNBX-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.61
Rot. Bonds7

About 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine

5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine (PubChem CID 59223056) has the molecular formula C22H15F5N4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine
PubChem CID59223056
Molecular FormulaC22H15F5N4O2
Molecular Weight462.38 g/mol
Exact Mass462.11
IUPAC Name5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine
SMILESFc1ccc(F)c2c(NCCOc3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)ncnc12
InChIInChI=1S/C22H15F5N4O2/c23-16-5-6-17(24)20-19(16)21(31-12-30-20)29-9-10-32-14-1-3-15(4-2-14)33-18-11-13(7-8-28-18)22(25,26)27/h1-8,11-12H,9-10H2,(H,29,30,31)
InChIKeyYLPIGRPIQIFNBX-UHFFFAOYSA-N
XLogP5.61
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine with MolForge

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Related Compounds

N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59222987
2-(3-bromo-4-fluorophenoxy)-4-(trifluoromethyl)pyridine
CID 83235033
5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol
CID 70908475
N-[2-(4-aminophenoxy)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 66328499
2-(3-fluorophenoxy)-4-(trifluoromethyl)pyridine
CID 141360460
5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
CID 165361880
2-(4-bromo-3-methylphenoxy)-4-(trifluoromethyl)pyridine
CID 83133978
N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59223050
N-[2-[3-propoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174065
N-propyl-6-[4-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80866351
4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine
CID 90934078
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine (CID 59223056) is 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine is Fc1ccc(F)c2c(NCCOc3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)ncnc12.
What is the InChIKey of 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine?
The InChIKey is YLPIGRPIQIFNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O2/c23-16-5-6-17(24)20-19(16)21(31-12-30-20)29-9-10-32-14-1-3-15(4-2-14)33-18-11-13(7-8-28-18)22(25,26)27/h1-8,11-12H,9-10H2,(H,29,30,31).
What are the key properties of 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine?
5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine has a molecular weight of 462.38 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine is sourced from PubChem (CID 59223056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).