3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide

C27H23F4N3O4 — CID 24966651

IUPAC3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide
SMILESCOc1cc2nccc(Oc3ccc(NC(CC(=O)Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C27H23F4N3O4/c1-36-23-13-18-20(14-24(23)37-2)32-11-10-21(18)38-22-9-8-17(12-19(22)28)33-25(27(29,30)31)15-26(35)34-16-6-4-3-5-7-16/h3-14,25,33H,15H2,1-2H3,(H,34,35)
InChIKeyVVCJSJLTDUKFKI-UHFFFAOYSA-N
MW529.49 g/mol
LogP6.55
Rot. Bonds9

About 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide

3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide (PubChem CID 24966651) has the molecular formula C27H23F4N3O4 and a molecular weight of 529.49 g/mol. Its IUPAC name is 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide.

Molecular Properties

Compound Name3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide
PubChem CID24966651
Molecular FormulaC27H23F4N3O4
Molecular Weight529.49 g/mol
Exact Mass529.16
IUPAC Name3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide
SMILESCOc1cc2nccc(Oc3ccc(NC(CC(=O)Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C27H23F4N3O4/c1-36-23-13-18-20(14-24(23)37-2)32-11-10-21(18)38-22-9-8-17(12-19(22)28)33-25(27(29,30)31)15-26(35)34-16-6-4-3-5-7-16/h3-14,25,33H,15H2,1-2H3,(H,34,35)
InChIKeyVVCJSJLTDUKFKI-UHFFFAOYSA-N
XLogP6.55
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide?
The IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide (CID 24966651) is 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide.
What is the SMILES notation for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide?
The canonical SMILES for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide is COc1cc2nccc(Oc3ccc(NC(CC(=O)Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC.
What is the InChIKey of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide?
The InChIKey is VVCJSJLTDUKFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O4/c1-36-23-13-18-20(14-24(23)37-2)32-11-10-21(18)38-22-9-8-17(12-19(22)28)33-25(27(29,30)31)15-26(35)34-16-6-4-3-5-7-16/h3-14,25,33H,15H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide?
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide has a molecular weight of 529.49 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-4,4,4-trifluoro-N-phenylbutanamide is sourced from PubChem (CID 24966651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).