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

C22H17F3N2O5 — CID 117074662

IUPAC(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccncc2)cc1)[C@H]1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N2O3.C2HF3O2/c23-20(19-13-24-17-3-1-2-4-18(17)25-19)22-16-7-5-14(6-8-16)15-9-11-21-12-10-15;3-2(4,5)1(6)7/h1-12,19H,13H2,(H,22,23);(H,6,7)/t19-;/m1./s1
InChIKeyMTZFCWAVEDHDGD-FSRHSHDFSA-N
MW446.38 g/mol
LogP4.16
Rot. Bonds3

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

(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117074662) has the molecular formula C22H17F3N2O5 and a molecular weight of 446.38 g/mol. Its IUPAC name is (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117074662
Molecular FormulaC22H17F3N2O5
Molecular Weight446.38 g/mol
Exact Mass446.11
IUPAC Name(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccncc2)cc1)[C@H]1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N2O3.C2HF3O2/c23-20(19-13-24-17-3-1-2-4-18(17)25-19)22-16-7-5-14(6-8-16)15-9-11-21-12-10-15;3-2(4,5)1(6)7/h1-12,19H,13H2,(H,22,23);(H,6,7)/t19-;/m1./s1
InChIKeyMTZFCWAVEDHDGD-FSRHSHDFSA-N
XLogP4.16
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133185346
N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 136962128
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-[3-(4-acetamidophenyl)-4-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 117074099
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51547874
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 978643
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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117074662) is (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2ccncc2)cc1)[C@H]1COc2ccccc2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MTZFCWAVEDHDGD-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H16N2O3.C2HF3O2/c23-20(19-13-24-17-3-1-2-4-18(17)25-19)22-16-7-5-14(6-8-16)15-9-11-21-12-10-15;3-2(4,5)1(6)7/h1-12,19H,13H2,(H,22,23);(H,6,7)/t19-;/m1./s1.
What are the key properties of (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.38 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).