N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

C21H19F3N4O5 — CID 166327061

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3cc4c(cn3)OCCO4)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O3.C2HF3O2/c1-12-13(2)23(11-21-12)15-5-3-14(4-6-15)22-19(24)16-9-17-18(10-20-16)26-8-7-25-17;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyVLHPYGYWUWCVCH-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.54
Rot. Bonds3

About N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166327061) has the molecular formula C21H19F3N4O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166327061
Molecular FormulaC21H19F3N4O5
Molecular Weight464.40 g/mol
Exact Mass464.13
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3cc4c(cn3)OCCO4)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O3.C2HF3O2/c1-12-13(2)23(11-21-12)15-5-3-14(4-6-15)22-19(24)16-9-17-18(10-20-16)26-8-7-25-17;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyVLHPYGYWUWCVCH-UHFFFAOYSA-N
XLogP3.54
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 166327061) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(NC(=O)c3cc4c(cn3)OCCO4)cc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VLHPYGYWUWCVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C2HF3O2/c1-12-13(2)23(11-21-12)15-5-3-14(4-6-15)22-19(24)16-9-17-18(10-20-16)26-8-7-25-17;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3,(H,22,24);(H,6,7).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166327061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).