2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

C25H18F4N2O2 — CID 156547433

IUPAC2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCNc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C25H18F4N2O2/c1-2-30-17-7-3-14(4-8-17)18-9-5-15(11-21(18)26)23-13-20(24(32)33)19-12-16(25(27,28)29)6-10-22(19)31-23/h3-13,30H,2H2,1H3,(H,32,33)
InChIKeyKBUANHOBVKDHHS-UHFFFAOYSA-N
MW454.42 g/mol
LogP6.86
Rot. Bonds5

About 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 156547433) has the molecular formula C25H18F4N2O2 and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID156547433
Molecular FormulaC25H18F4N2O2
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCNc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C25H18F4N2O2/c1-2-30-17-7-3-14(4-8-17)18-9-5-15(11-21(18)26)23-13-20(24(32)33)19-12-16(25(27,28)29)6-10-22(19)31-23/h3-13,30H,2H2,1H3,(H,32,33)
InChIKeyKBUANHOBVKDHHS-UHFFFAOYSA-N
XLogP6.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-fluoro-5-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160851674
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
2-[4-(3-fluoro-5-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid;2-[4-(2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid;2-[4-(3-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160851672
6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380369
2-(5-fluoro-2-methoxyphenyl)-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4619139
methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
CID 170148709
2-(4-chlorophenyl)-4-(4-methylphenyl)-6-(trifluoromethyl)quinoline
CID 11825462
6-fluoro-2-[4-[4-(methylamino)phenyl]phenyl]quinoline-4-carboxylic acid
CID 153380344
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 156547433) is 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCNc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is KBUANHOBVKDHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O2/c1-2-30-17-7-3-14(4-8-17)18-9-5-15(11-21(18)26)23-13-20(24(32)33)19-12-16(25(27,28)29)6-10-22(19)31-23/h3-13,30H,2H2,1H3,(H,32,33).
What are the key properties of 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 454.42 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 156547433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).