N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H16F6N2O6 — CID 117074811

IUPACN-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccncc2)cc1OC(F)(F)F)C1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15F3N2O4.C2HF3O2/c22-21(23,24)30-18-11-14(13-7-9-25-10-8-13)5-6-15(18)26-20(27)19-12-28-16-3-1-2-4-17(16)29-19;3-2(4,5)1(6)7/h1-11,19H,12H2,(H,26,27);(H,6,7)
InChIKeyMKPCNFCFQMPWPP-UHFFFAOYSA-N
MW530.38 g/mol
LogP5.06
Rot. Bonds4

About N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117074811) has the molecular formula C23H16F6N2O6 and a molecular weight of 530.38 g/mol. Its IUPAC name is N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117074811
Molecular FormulaC23H16F6N2O6
Molecular Weight530.38 g/mol
Exact Mass530.09
IUPAC NameN-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccncc2)cc1OC(F)(F)F)C1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15F3N2O4.C2HF3O2/c22-21(23,24)30-18-11-14(13-7-9-25-10-8-13)5-6-15(18)26-20(27)19-12-28-16-3-1-2-4-17(16)29-19;3-2(4,5)1(6)7/h1-11,19H,12H2,(H,26,27);(H,6,7)
InChIKeyMKPCNFCFQMPWPP-UHFFFAOYSA-N
XLogP5.06
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.38
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117074811) is N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2ccncc2)cc1OC(F)(F)F)C1COc2ccccc2O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MKPCNFCFQMPWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4.C2HF3O2/c22-21(23,24)30-18-11-14(13-7-9-25-10-8-13)5-6-15(18)26-20(27)19-12-28-16-3-1-2-4-17(16)29-19;3-2(4,5)1(6)7/h1-11,19H,12H2,(H,26,27);(H,6,7).
What are the key properties of N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.38 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pyridin-4-yl-2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).