N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H20F3N3O5 — CID 117074761

IUPACN-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cn[nH]c2)cc(C)c1NC(=O)C1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O3.C2HF3O2/c1-12-7-14(15-9-21-22-10-15)8-13(2)19(12)23-20(24)18-11-25-16-5-3-4-6-17(16)26-18;3-2(4,5)1(6)7/h3-10,18H,11H2,1-2H3,(H,21,22)(H,23,24);(H,6,7)
InChIKeyISKBKNMGVJAUAN-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.11
Rot. Bonds3

About N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117074761) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117074761
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC NameN-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cn[nH]c2)cc(C)c1NC(=O)C1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O3.C2HF3O2/c1-12-7-14(15-9-21-22-10-15)8-13(2)19(12)23-20(24)18-11-25-16-5-3-4-6-17(16)26-18;3-2(4,5)1(6)7/h3-10,18H,11H2,1-2H3,(H,21,22)(H,23,24);(H,6,7)
InChIKeyISKBKNMGVJAUAN-UHFFFAOYSA-N
XLogP4.11
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 67237309
(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074662
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075293
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122303388
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2821547
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
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18160948
N-[4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 58310844
N-(2-phenoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122302367
(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075690

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117074761) is N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2cn[nH]c2)cc(C)c1NC(=O)C1COc2ccccc2O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ISKBKNMGVJAUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.C2HF3O2/c1-12-7-14(15-9-21-22-10-15)8-13(2)19(12)23-20(24)18-11-25-16-5-3-4-6-17(16)26-18;3-2(4,5)1(6)7/h3-10,18H,11H2,1-2H3,(H,21,22)(H,23,24);(H,6,7).
What are the key properties of N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).