5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid

C23H16F3N3O4 — CID 155125656

IUPAC5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C23H16F3N3O4/c24-23(25,26)17-5-2-4-15(10-17)21(31)29-18-6-1-3-14(9-18)7-8-20(30)28-19-11-16(22(32)33)12-27-13-19/h1-13H,(H,28,30)(H,29,31)(H,32,33)/b8-7+
InChIKeyOLBDVWCLRYTBOO-BQYQJAHWSA-N
MW455.39 g/mol
LogP4.70
Rot. Bonds6

About 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid

5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid (PubChem CID 155125656) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid
PubChem CID155125656
Molecular FormulaC23H16F3N3O4
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC Name5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C23H16F3N3O4/c24-23(25,26)17-5-2-4-15(10-17)21(31)29-18-6-1-3-14(9-18)7-8-20(30)28-19-11-16(22(32)33)12-27-13-19/h1-13H,(H,28,30)(H,29,31)(H,32,33)/b8-7+
InChIKeyOLBDVWCLRYTBOO-BQYQJAHWSA-N
XLogP4.70
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid (CID 155125656) is 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid is O=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OLBDVWCLRYTBOO-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H16F3N3O4/c24-23(25,26)17-5-2-4-15(10-17)21(31)29-18-6-1-3-14(9-18)7-8-20(30)28-19-11-16(22(32)33)12-27-13-19/h1-13H,(H,28,30)(H,29,31)(H,32,33)/b8-7+.
What are the key properties of 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 455.39 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155125656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).