N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C23H19F3N2O3 — CID 155464582

About N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464582) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 155464582
• Molecular Formula: C23H19F3N2O3
• Molecular Weight: 428.41 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: O=C(NC(c1ccccc1)c1ccc2c(c1)CCOC2)c1ccc(C(F)(F)F)[nH]c1=O
• InChI: InChI=1S/C23H19F3N2O3/c24-23(25,26)19-9-8-18(21(29)27-19)22(30)28-20(14-4-2-1-3-5-14)16-6-7-17-13-31-11-10-15(17)12-16/h1-9,12,20H,10-11,13H2,(H,27,29)(H,28,30)
• InChIKey: KEMMWGWUPQBMPY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.41
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464582) is N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is O=C(NC(c1ccccc1)c1ccc2c(c1)CCOC2)c1ccc(C(F)(F)F)[nH]c1=O.

What is the InChIKey of N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is KEMMWGWUPQBMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)19-9-8-18(21(29)27-19)22(30)28-20(14-4-2-1-3-5-14)16-6-7-17-13-31-11-10-15(17)12-16/h1-9,12,20H,10-11,13H2,(H,27,29)(H,28,30).

What are the key properties of N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).