6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide

C25H19F3N2O6 — CID 76798296

IUPAC6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)cc(-c3cccc(C(F)(F)F)c3)oc12)c1cccc(OCC(O)CO)n1
InChIInChI=1S/C25H19F3N2O6/c26-25(27,28)15-5-1-4-14(10-15)21-11-20(33)17-6-2-7-18(23(17)36-21)30-24(34)19-8-3-9-22(29-19)35-13-16(32)12-31/h1-11,16,31-32H,12-13H2,(H,30,34)
InChIKeyOQDNGIGFDPPZPA-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.86
Rot. Bonds7

About 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide

6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide (PubChem CID 76798296) has the molecular formula C25H19F3N2O6 and a molecular weight of 500.43 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide
PubChem CID76798296
Molecular FormulaC25H19F3N2O6
Molecular Weight500.43 g/mol
Exact Mass500.12
IUPAC Name6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)cc(-c3cccc(C(F)(F)F)c3)oc12)c1cccc(OCC(O)CO)n1
InChIInChI=1S/C25H19F3N2O6/c26-25(27,28)15-5-1-4-14(10-15)21-11-20(33)17-6-2-7-18(23(17)36-21)30-24(34)19-8-3-9-22(29-19)35-13-16(32)12-31/h1-11,16,31-32H,12-13H2,(H,30,34)
InChIKeyOQDNGIGFDPPZPA-UHFFFAOYSA-N
XLogP3.86
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide (CID 76798296) is 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide is O=C(Nc1cccc2c(=O)cc(-c3cccc(C(F)(F)F)c3)oc12)c1cccc(OCC(O)CO)n1.
What is the InChIKey of 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide?
The InChIKey is OQDNGIGFDPPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O6/c26-25(27,28)15-5-1-4-14(10-15)21-11-20(33)17-6-2-7-18(23(17)36-21)30-24(34)19-8-3-9-22(29-19)35-13-16(32)12-31/h1-11,16,31-32H,12-13H2,(H,30,34).
What are the key properties of 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide?
6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 76798296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).