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

C22H22Cl2F2N4O3 — CID 176846760

IUPACN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cnc(CC(F)F)cn1
InChIInChI=1S/C22H22Cl2F2N4O3/c1-22(2,16-10-27-12(9-28-16)7-17(25)26)21(33)29-8-11-5-14(23)19(15(24)6-11)13-3-4-18(31)30-20(13)32/h5-6,9-10,13,17H,3-4,7-8H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyLWSSSFKFEILWFP-UHFFFAOYSA-N
MW499.35 g/mol
LogP3.71
Rot. Bonds7

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

N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide (PubChem CID 176846760) has the molecular formula C22H22Cl2F2N4O3 and a molecular weight of 499.35 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
PubChem CID176846760
Molecular FormulaC22H22Cl2F2N4O3
Molecular Weight499.35 g/mol
Exact Mass498.10
IUPAC NameN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cnc(CC(F)F)cn1
InChIInChI=1S/C22H22Cl2F2N4O3/c1-22(2,16-10-27-12(9-28-16)7-17(25)26)21(33)29-8-11-5-14(23)19(15(24)6-11)13-3-4-18(31)30-20(13)32/h5-6,9-10,13,17H,3-4,7-8H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyLWSSSFKFEILWFP-UHFFFAOYSA-N
XLogP3.71
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.71
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 N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide (CID 176846760) is N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide is CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cnc(CC(F)F)cn1.
What is the InChIKey of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The InChIKey is LWSSSFKFEILWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N4O3/c1-22(2,16-10-27-12(9-28-16)7-17(25)26)21(33)29-8-11-5-14(23)19(15(24)6-11)13-3-4-18(31)30-20(13)32/h5-6,9-10,13,17H,3-4,7-8H2,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide has a molecular weight of 499.35 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2,2-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 176846760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).