6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile

C24H17F2N3O — CID 164556587

IUPAC6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1
InChIInChI=1S/C24H17F2N3O/c1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17/h2-11,13-14,30H,1H3,(H,28,29)
InChIKeyZQWWIBMNOAFWCH-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.93
Rot. Bonds4

About 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile

6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile (PubChem CID 164556587) has the molecular formula C24H17F2N3O and a molecular weight of 401.42 g/mol. Its IUPAC name is 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
PubChem CID164556587
Molecular FormulaC24H17F2N3O
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1
InChIInChI=1S/C24H17F2N3O/c1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17/h2-11,13-14,30H,1H3,(H,28,29)
InChIKeyZQWWIBMNOAFWCH-UHFFFAOYSA-N
XLogP5.93
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile (CID 164556587) is 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile is CC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1.
What is the InChIKey of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The InChIKey is ZQWWIBMNOAFWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O/c1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17/h2-11,13-14,30H,1H3,(H,28,29).
What are the key properties of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile has a molecular weight of 401.42 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 164556587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).