3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

C21H19F3N2O5 — CID 46478105

About 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (PubChem CID 46478105) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
• PubChem CID: 46478105
• Molecular Formula: C21H19F3N2O5
• Molecular Weight: 436.39 g/mol
• Exact Mass: 436.12
• IUPAC Name: 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
• SMILES: COc1ccc2c(C)c(CCC(=O)Nc3ccc(OCC(F)(F)F)nc3)c(=O)oc2c1
• InChI: InChI=1S/C21H19F3N2O5/c1-12-15-5-4-14(29-2)9-17(15)31-20(28)16(12)6-7-18(27)26-13-3-8-19(25-10-13)30-11-21(22,23)24/h3-5,8-10H,6-7,11H2,1-2H3,(H,26,27)
• InChIKey: KWMKIIKSTBRBGT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.39
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?

The IUPAC name of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (CID 46478105) is 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.

What is the SMILES notation for 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?

The canonical SMILES for 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is COc1ccc2c(C)c(CCC(=O)Nc3ccc(OCC(F)(F)F)nc3)c(=O)oc2c1.

What is the InChIKey of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?

The InChIKey is KWMKIIKSTBRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-12-15-5-4-14(29-2)9-17(15)31-20(28)16(12)6-7-18(27)26-13-3-8-19(25-10-13)30-11-21(22,23)24/h3-5,8-10H,6-7,11H2,1-2H3,(H,26,27).

What are the key properties of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?

3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide has a molecular weight of 436.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is sourced from PubChem (CID 46478105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).