4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid

C25H19F4N3O2 — CID 70327728

IUPAC4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C25H19F4N3O2/c26-19-10-11-21-20(14-19)24(30-12-2-5-22(33)34)32-23(31-21)16-8-6-15(7-9-16)17-3-1-4-18(13-17)25(27,28)29/h1,3-4,6-11,13-14H,2,5,12H2,(H,33,34)(H,30,31,32)
InChIKeyWZUJKBHQTAACOL-UHFFFAOYSA-N
MW469.44 g/mol
LogP6.40
Rot. Bonds7

About 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid

4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid (PubChem CID 70327728) has the molecular formula C25H19F4N3O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
PubChem CID70327728
Molecular FormulaC25H19F4N3O2
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C25H19F4N3O2/c26-19-10-11-21-20(14-19)24(30-12-2-5-22(33)34)32-23(31-21)16-8-6-15(7-9-16)17-3-1-4-18(13-17)25(27,28)29/h1,3-4,6-11,13-14H,2,5,12H2,(H,33,34)(H,30,31,32)
InChIKeyWZUJKBHQTAACOL-UHFFFAOYSA-N
XLogP6.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid (CID 70327728) is 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid is O=C(O)CCCNc1nc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc12.
What is the InChIKey of 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
The InChIKey is WZUJKBHQTAACOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2/c26-19-10-11-21-20(14-19)24(30-12-2-5-22(33)34)32-23(31-21)16-8-6-15(7-9-16)17-3-1-4-18(13-17)25(27,28)29/h1,3-4,6-11,13-14H,2,5,12H2,(H,33,34)(H,30,31,32).
What are the key properties of 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid has a molecular weight of 469.44 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 70327728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).