7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid

C25H17F3N2O3 — CID 22736851

IUPAC7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2ccc3cc(C(=O)O)cnc3c2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F3N2O3/c1-14-3-2-4-20(22(14)15-5-8-18(9-6-15)25(26,27)28)23(31)30-19-10-7-16-11-17(24(32)33)13-29-21(16)12-19/h2-13H,1H3,(H,30,31)(H,32,33)
InChIKeyKVSOPFHEMVTEEE-UHFFFAOYSA-N
MW450.42 g/mol
LogP6.18
Rot. Bonds4

About 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid

7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid (PubChem CID 22736851) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
PubChem CID22736851
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2ccc3cc(C(=O)O)cnc3c2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F3N2O3/c1-14-3-2-4-20(22(14)15-5-8-18(9-6-15)25(26,27)28)23(31)30-19-10-7-16-11-17(24(32)33)13-29-21(16)12-19/h2-13H,1H3,(H,30,31)(H,32,33)
InChIKeyKVSOPFHEMVTEEE-UHFFFAOYSA-N
XLogP6.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid (CID 22736851) is 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid is Cc1cccc(C(=O)Nc2ccc3cc(C(=O)O)cnc3c2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The InChIKey is KVSOPFHEMVTEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c1-14-3-2-4-20(22(14)15-5-8-18(9-6-15)25(26,27)28)23(31)30-19-10-7-16-11-17(24(32)33)13-29-21(16)12-19/h2-13H,1H3,(H,30,31)(H,32,33).
What are the key properties of 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid has a molecular weight of 450.42 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 22736851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).