3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide

C24H21F3N4O3 — CID 44555196

About 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide

3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44555196) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

• Compound Name: 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
• PubChem CID: 44555196
• Molecular Formula: C24H21F3N4O3
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.16
• IUPAC Name: 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
• SMILES: O=C(NCc1ccc(OCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
• InChI: InChI=1S/C24H21F3N4O3/c25-24(26,27)15-34-20-9-8-16(13-29-20)14-30-22(32)21-18-6-1-2-7-19(18)23(33)31(21)12-10-17-5-3-4-11-28-17/h1-9,11,13,21H,10,12,14-15H2,(H,30,32)
• InChIKey: UQCPFMDHAKQEAO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?

The IUPAC name of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide (CID 44555196) is 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide.

What is the SMILES notation for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?

The canonical SMILES for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1.

What is the InChIKey of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?

The InChIKey is UQCPFMDHAKQEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c25-24(26,27)15-34-20-9-8-16(13-29-20)14-30-22(32)21-18-6-1-2-7-19(18)23(33)31(21)12-10-17-5-3-4-11-28-17/h1-9,11,13,21H,10,12,14-15H2,(H,30,32).

What are the key properties of 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide?

3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 470.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44555196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).