N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

C25H25F3N4O6 — CID 117075723

About N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075723) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075723
• Molecular Formula: C25H25F3N4O6
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24N4O4.C2HF3O2/c1-27(2)22(28)14-31-21-10-15(18-11-24-25-12-18)7-8-19(21)26-23(29)17-9-16-5-3-4-6-20(16)30-13-17;3-2(4,5)1(6)7/h3-8,10-12,17H,9,13-14H2,1-2H3,(H,24,25)(H,26,29);(H,6,7)
• InChIKey: JRIMBJLDLFOKKG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117075723) is N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JRIMBJLDLFOKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4.C2HF3O2/c1-27(2)22(28)14-31-21-10-15(18-11-24-25-12-18)7-8-19(21)26-23(29)17-9-16-5-3-4-6-20(16)30-13-17;3-2(4,5)1(6)7/h3-8,10-12,17H,9,13-14H2,1-2H3,(H,24,25)(H,26,29);(H,6,7).

What are the key properties of N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).