N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C21H13Cl2F3N2O3 — CID 155464832

IUPACN-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1cc(C(F)(F)F)[nH]c(=O)c1C(=O)NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21
InChIInChI=1S/C21H13Cl2F3N2O3/c1-9-7-15(21(24,25)26)27-19(29)16(9)20(30)28-18-11-6-5-10(22)8-14(11)31-13-4-2-3-12(23)17(13)18/h2-8,18H,1H3,(H,27,29)(H,28,30)
InChIKeyGUPZMHYZEUTSIY-UHFFFAOYSA-N
MW469.25 g/mol
LogP5.63
Rot. Bonds2

About N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464832) has the molecular formula C21H13Cl2F3N2O3 and a molecular weight of 469.25 g/mol. Its IUPAC name is N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464832
Molecular FormulaC21H13Cl2F3N2O3
Molecular Weight469.25 g/mol
Exact Mass468.03
IUPAC NameN-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1cc(C(F)(F)F)[nH]c(=O)c1C(=O)NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21
InChIInChI=1S/C21H13Cl2F3N2O3/c1-9-7-15(21(24,25)26)27-19(29)16(9)20(30)28-18-11-6-5-10(22)8-14(11)31-13-4-2-3-12(23)17(13)18/h2-8,18H,1H3,(H,27,29)(H,28,30)
InChIKeyGUPZMHYZEUTSIY-UHFFFAOYSA-N
XLogP5.63
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.25
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464832) is N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1cc(C(F)(F)F)[nH]c(=O)c1C(=O)NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21.
What is the InChIKey of N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is GUPZMHYZEUTSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O3/c1-9-7-15(21(24,25)26)27-19(29)16(9)20(30)28-18-11-6-5-10(22)8-14(11)31-13-4-2-3-12(23)17(13)18/h2-8,18H,1H3,(H,27,29)(H,28,30).
What are the key properties of N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 469.25 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6-dichloro-9H-xanthen-9-yl)-4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).