2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid

C25H18F3N3O3 — CID 22736846

IUPAC2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESCCc1nc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cn3)ccc2cc1C(=O)O
InChIInChI=1S/C25H18F3N3O3/c1-2-20-19(24(33)34)11-14-7-9-16(12-22(14)31-20)30-23(32)18-6-4-3-5-17(18)21-10-8-15(13-29-21)25(26,27)28/h3-13H,2H2,1H3,(H,30,32)(H,33,34)
InChIKeyXJMQXMOKAVVQRS-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.83
Rot. Bonds5

About 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid

2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid (PubChem CID 22736846) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid
PubChem CID22736846
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC Name2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESCCc1nc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cn3)ccc2cc1C(=O)O
InChIInChI=1S/C25H18F3N3O3/c1-2-20-19(24(33)34)11-14-7-9-16(12-22(14)31-20)30-23(32)18-6-4-3-5-17(18)21-10-8-15(13-29-21)25(26,27)28/h3-13H,2H2,1H3,(H,30,32)(H,33,34)
InChIKeyXJMQXMOKAVVQRS-UHFFFAOYSA-N
XLogP5.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid (CID 22736846) is 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid is CCc1nc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cn3)ccc2cc1C(=O)O.
What is the InChIKey of 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid?
The InChIKey is XJMQXMOKAVVQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c1-2-20-19(24(33)34)11-14-7-9-16(12-22(14)31-20)30-23(32)18-6-4-3-5-17(18)21-10-8-15(13-29-21)25(26,27)28/h3-13H,2H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid?
2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid has a molecular weight of 465.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[2-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 22736846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).