N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide

C18H19F3N2O5S — CID 20749446

IUPACN-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1nc(C(F)(F)F)ccc1C(O)=C1C(=O)C2CCC(C2)C1=O)S(C)(=O)=O
InChIInChI=1S/C18H19F3N2O5S/c1-23(29(2,27)28)8-12-11(5-6-13(22-12)18(19,20)21)17(26)14-15(24)9-3-4-10(7-9)16(14)25/h5-6,9-10,26H,3-4,7-8H2,1-2H3
InChIKeyPRTQTFHKHGZIJO-UHFFFAOYSA-N
MW432.42 g/mol
LogP2.33
Rot. Bonds4

About N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide

N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide (PubChem CID 20749446) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide
PubChem CID20749446
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC NameN-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1nc(C(F)(F)F)ccc1C(O)=C1C(=O)C2CCC(C2)C1=O)S(C)(=O)=O
InChIInChI=1S/C18H19F3N2O5S/c1-23(29(2,27)28)8-12-11(5-6-13(22-12)18(19,20)21)17(26)14-15(24)9-3-4-10(7-9)16(14)25/h5-6,9-10,26H,3-4,7-8H2,1-2H3
InChIKeyPRTQTFHKHGZIJO-UHFFFAOYSA-N
XLogP2.33
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
CID 162584326
4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 163959703
3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59428277
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 20749431
3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 20749378
N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide
CID 11294441
2-[methyl(2-methylsulfonylethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876565
[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate
CID 91042863
2-[cyclopropylmethyl(methyl)amino]-N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877590
3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 91385933
N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide
CID 142219251

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide (CID 20749446) is N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide is CN(Cc1nc(C(F)(F)F)ccc1C(O)=C1C(=O)C2CCC(C2)C1=O)S(C)(=O)=O.
What is the InChIKey of N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is PRTQTFHKHGZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-23(29(2,27)28)8-12-11(5-6-13(22-12)18(19,20)21)17(26)14-15(24)9-3-4-10(7-9)16(14)25/h5-6,9-10,26H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide?
N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 432.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 20749446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).