5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide

C21H10F6N2O3 — CID 2764674

IUPAC5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIInChI=1S/C21H10F6N2O3/c22-20(23,24)10-4-3-5-11(8-10)28-18(31)14-9-13-16(30)12-6-1-2-7-15(12)32-19(13)29-17(14)21(25,26)27/h1-9H,(H,28,31)
InChIKeyFGBWKSPCWOUKID-UHFFFAOYSA-N
MW452.31 g/mol
LogP5.63
Rot. Bonds2

About 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide

5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide (PubChem CID 2764674) has the molecular formula C21H10F6N2O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide
PubChem CID2764674
Molecular FormulaC21H10F6N2O3
Molecular Weight452.31 g/mol
Exact Mass452.06
IUPAC Name5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIInChI=1S/C21H10F6N2O3/c22-20(23,24)10-4-3-5-11(8-10)28-18(31)14-9-13-16(30)12-6-1-2-7-15(12)32-19(13)29-17(14)21(25,26)27/h1-9H,(H,28,31)
InChIKeyFGBWKSPCWOUKID-UHFFFAOYSA-N
XLogP5.63
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide (CID 2764674) is 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F.
What is the InChIKey of 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide?
The InChIKey is FGBWKSPCWOUKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6N2O3/c22-20(23,24)10-4-3-5-11(8-10)28-18(31)14-9-13-16(30)12-6-1-2-7-15(12)32-19(13)29-17(14)21(25,26)27/h1-9H,(H,28,31).
What are the key properties of 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide?
5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide has a molecular weight of 452.31 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]chromeno[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 2764674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).