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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).