2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C22H14F6N2O3 — CID 155464634

IUPAC2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC1c2ccccc2Oc2cc(CC(F)(F)F)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C22H14F6N2O3/c23-21(24,25)10-11-5-6-13-16(9-11)33-15-4-2-1-3-12(15)18(13)30-20(32)14-7-8-17(22(26,27)28)29-19(14)31/h1-9,18H,10H2,(H,29,31)(H,30,32)
InChIKeyDOBDETZVFYFXQU-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.12
Rot. Bonds3

About 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464634) has the molecular formula C22H14F6N2O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464634
Molecular FormulaC22H14F6N2O3
Molecular Weight468.35 g/mol
Exact Mass468.09
IUPAC Name2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC1c2ccccc2Oc2cc(CC(F)(F)F)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C22H14F6N2O3/c23-21(24,25)10-11-5-6-13-16(9-11)33-15-4-2-1-3-12(15)18(13)30-20(32)14-7-8-17(22(26,27)28)29-19(14)31/h1-9,18H,10H2,(H,29,31)(H,30,32)
InChIKeyDOBDETZVFYFXQU-UHFFFAOYSA-N
XLogP5.12
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464634) is 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is O=C(NC1c2ccccc2Oc2cc(CC(F)(F)F)ccc21)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is DOBDETZVFYFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O3/c23-21(24,25)10-11-5-6-13-16(9-11)33-15-4-2-1-3-12(15)18(13)30-20(32)14-7-8-17(22(26,27)28)29-19(14)31/h1-9,18H,10H2,(H,29,31)(H,30,32).
What are the key properties of 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 468.35 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[3-(2,2,2-trifluoroethyl)-9H-xanthen-9-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).