N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H28F7N3O7 — CID 117076620

About N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076620) has the molecular formula C29H28F7N3O7 and a molecular weight of 663.54 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076620
• Molecular Formula: C29H28F7N3O7
• Molecular Weight: 663.54 g/mol
• Exact Mass: 663.18
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)C1COc2c(F)cccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26FN3O3.2C2HF3O2/c1-29(2)12-13-31-23-15-18(17-8-10-27-11-9-17)6-7-22(23)28-25(30)20-14-19-4-3-5-21(26)24(19)32-16-20;2*3-2(4,5)1(6)7/h3-11,15,20H,12-14,16H2,1-2H3,(H,28,30);2*(H,6,7)
• InChIKey: DKHXKILVHIYGQW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076620) is N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)C1COc2c(F)cccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DKHXKILVHIYGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3.2C2HF3O2/c1-29(2)12-13-31-23-15-18(17-8-10-27-11-9-17)6-7-22(23)28-25(30)20-14-19-4-3-5-21(26)24(19)32-16-20;2*3-2(4,5)1(6)7/h3-11,15,20H,12-14,16H2,1-2H3,(H,28,30);2*(H,6,7).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 663.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-8-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).