N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid

C26H16F10N2O6 — CID 90039294

IUPACN-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(C(=O)C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H15F7N2O4.C2HF3O2/c25-16-12-15(7-8-17(16)37-24(29,30)31)22(9-11-36-18-2-1-10-32-19(18)22)33-21(35)14-5-3-13(4-6-14)20(34)23(26,27)28;3-2(4,5)1(6)7/h1-8,10,12H,9,11H2,(H,33,35);(H,6,7)
InChIKeyXCYOZOYGQVNWQY-UHFFFAOYSA-N
MW642.40 g/mol
LogP5.95
Rot. Bonds5

About N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid

N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 90039294) has the molecular formula C26H16F10N2O6 and a molecular weight of 642.40 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID90039294
Molecular FormulaC26H16F10N2O6
Molecular Weight642.40 g/mol
Exact Mass642.08
IUPAC NameN-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(C(=O)C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H15F7N2O4.C2HF3O2/c25-16-12-15(7-8-17(16)37-24(29,30)31)22(9-11-36-18-2-1-10-32-19(18)22)33-21(35)14-5-3-13(4-6-14)20(34)23(26,27)28;3-2(4,5)1(6)7/h1-8,10,12H,9,11H2,(H,33,35);(H,6,7)
InChIKeyXCYOZOYGQVNWQY-UHFFFAOYSA-N
XLogP5.95
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.40
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid (CID 90039294) is N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(C(=O)C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XCYOZOYGQVNWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F7N2O4.C2HF3O2/c25-16-12-15(7-8-17(16)37-24(29,30)31)22(9-11-36-18-2-1-10-32-19(18)22)33-21(35)14-5-3-13(4-6-14)20(34)23(26,27)28;3-2(4,5)1(6)7/h1-8,10,12H,9,11H2,(H,33,35);(H,6,7).
What are the key properties of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid?
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 642.40 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90039294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).