N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H19F3N2O6 — CID 117074789

IUPACN-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)C2COc3ccccc3O2)ccc1-c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2O4.C2HF3O2/c1-25-19-12-15(6-7-16(19)14-8-10-22-11-9-14)23-21(24)20-13-26-17-4-2-3-5-18(17)27-20;3-2(4,5)1(6)7/h2-12,20H,13H2,1H3,(H,23,24);(H,6,7)
InChIKeyLDBZFFQDVNQBJF-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.17
Rot. Bonds4

About N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117074789) has the molecular formula C23H19F3N2O6 and a molecular weight of 476.41 g/mol. Its IUPAC name is N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117074789
Molecular FormulaC23H19F3N2O6
Molecular Weight476.41 g/mol
Exact Mass476.12
IUPAC NameN-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)C2COc3ccccc3O2)ccc1-c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2O4.C2HF3O2/c1-25-19-12-15(6-7-16(19)14-8-10-22-11-9-14)23-21(24)20-13-26-17-4-2-3-5-18(17)27-20;3-2(4,5)1(6)7/h2-12,20H,13H2,1H3,(H,23,24);(H,6,7)
InChIKeyLDBZFFQDVNQBJF-UHFFFAOYSA-N
XLogP4.17
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117074789) is N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)C2COc3ccccc3O2)ccc1-c1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LDBZFFQDVNQBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4.C2HF3O2/c1-25-19-12-15(6-7-16(19)14-8-10-22-11-9-14)23-21(24)20-13-26-17-4-2-3-5-18(17)27-20;3-2(4,5)1(6)7/h2-12,20H,13H2,1H3,(H,23,24);(H,6,7).
What are the key properties of N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).