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

C24H17F3N2O3 — CID 155464631

IUPACN-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=Cc1ccc2c(c1)Oc1cccc(C=C)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C24H17F3N2O3/c1-3-13-8-9-15-18(12-13)32-17-7-5-6-14(4-2)20(17)21(15)29-23(31)16-10-11-19(24(25,26)27)28-22(16)30/h3-12,21H,1-2H2,(H,28,30)(H,29,31)
InChIKeyPJBLHTALXXPWPS-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.30
Rot. Bonds4

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

N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464631) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464631
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC NameN-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=Cc1ccc2c(c1)Oc1cccc(C=C)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C24H17F3N2O3/c1-3-13-8-9-15-18(12-13)32-17-7-5-6-14(4-2)20(17)21(15)29-23(31)16-10-11-19(24(25,26)27)28-22(16)30/h3-12,21H,1-2H2,(H,28,30)(H,29,31)
InChIKeyPJBLHTALXXPWPS-UHFFFAOYSA-N
XLogP5.30
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464631) is N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=Cc1ccc2c(c1)Oc1cccc(C=C)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is PJBLHTALXXPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3/c1-3-13-8-9-15-18(12-13)32-17-7-5-6-14(4-2)20(17)21(15)29-23(31)16-10-11-19(24(25,26)27)28-22(16)30/h3-12,21H,1-2H2,(H,28,30)(H,29,31).
What are the key properties of N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,6-bis(ethenyl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).