N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide

C21H20Cl2FN3O3 — CID 176846916

IUPACN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc(F)cn1
InChIInChI=1S/C21H20Cl2FN3O3/c1-21(2,16-5-3-12(24)10-25-16)20(30)26-9-11-7-14(22)18(15(23)8-11)13-4-6-17(28)27-19(13)29/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyVBXHSHIIRPYQGO-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.64
Rot. Bonds5

About N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide

N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide (PubChem CID 176846916) has the molecular formula C21H20Cl2FN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide
PubChem CID176846916
Molecular FormulaC21H20Cl2FN3O3
Molecular Weight452.31 g/mol
Exact Mass451.09
IUPAC NameN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc(F)cn1
InChIInChI=1S/C21H20Cl2FN3O3/c1-21(2,16-5-3-12(24)10-25-16)20(30)26-9-11-7-14(22)18(15(23)8-11)13-4-6-17(28)27-19(13)29/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyVBXHSHIIRPYQGO-UHFFFAOYSA-N
XLogP3.64
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide?
The IUPAC name of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide (CID 176846916) is N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide.
What is the SMILES notation for N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide?
The canonical SMILES for N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide is CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc(F)cn1.
What is the InChIKey of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide?
The InChIKey is VBXHSHIIRPYQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O3/c1-21(2,16-5-3-12(24)10-25-16)20(30)26-9-11-7-14(22)18(15(23)8-11)13-4-6-17(28)27-19(13)29/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide?
N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide has a molecular weight of 452.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-fluoro-2-pyridinyl)-2-methylpropanamide is sourced from PubChem (CID 176846916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).