N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H31F6N3O8 — CID 117076346

About N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076346) has the molecular formula C30H31F6N3O8 and a molecular weight of 675.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-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]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076346
• Molecular Formula: C30H31F6N3O8
• Molecular Weight: 675.58 g/mol
• Exact Mass: 675.20
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N3O4.2C2HF3O2/c1-29(2)12-13-32-25-16-19(18-8-10-27-11-9-18)4-6-23(25)28-26(30)21-14-20-15-22(31-3)5-7-24(20)33-17-21;2*3-2(4,5)1(6)7/h4-11,15-16,21H,12-14,17H2,1-3H3,(H,28,30);2*(H,6,7)
• InChIKey: JOJROVNQBZNFQM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 147.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-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]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076346) is N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-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]-6-methoxy-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]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2.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]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JOJROVNQBZNFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4.2C2HF3O2/c1-29(2)12-13-32-25-16-19(18-8-10-27-11-9-18)4-6-23(25)28-26(30)21-14-20-15-22(31-3)5-7-24(20)33-17-21;2*3-2(4,5)1(6)7/h4-11,15-16,21H,12-14,17H2,1-3H3,(H,28,30);2*(H,6,7).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 675.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).