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

C22H20Cl2N4O3 — CID 176846888

IUPAC2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cc(C#N)ccn1
InChIInChI=1S/C22H20Cl2N4O3/c1-22(2,17-9-12(10-25)5-6-26-17)21(31)27-11-13-7-15(23)19(16(24)8-13)14-3-4-18(29)28-20(14)30/h5-9,14H,3-4,11H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyKLYCYFJIHSWOOC-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.37
Rot. Bonds5

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

2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 176846888) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID176846888
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cc(C#N)ccn1
InChIInChI=1S/C22H20Cl2N4O3/c1-22(2,17-9-12(10-25)5-6-26-17)21(31)27-11-13-7-15(23)19(16(24)8-13)14-3-4-18(29)28-20(14)30/h5-9,14H,3-4,11H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyKLYCYFJIHSWOOC-UHFFFAOYSA-N
XLogP3.37
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide (CID 176846888) is 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide is CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cc(C#N)ccn1.
What is the InChIKey of 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is KLYCYFJIHSWOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c1-22(2,17-9-12(10-25)5-6-26-17)21(31)27-11-13-7-15(23)19(16(24)8-13)14-3-4-18(29)28-20(14)30/h5-9,14H,3-4,11H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide?
2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 459.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-pyridinyl)-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 176846888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).