N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide

C22H22Cl2F2N4O3 — CID 176846764

IUPACN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
SMILESCC(F)(F)c1cnc(C(C)(C)C(=O)NCc2cc(Cl)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1
InChIInChI=1S/C22H22Cl2F2N4O3/c1-21(2,15-9-28-16(10-27-15)22(3,25)26)20(33)29-8-11-6-13(23)18(14(24)7-11)12-4-5-17(31)30-19(12)32/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyGUXRRJIEQVUSAO-UHFFFAOYSA-N
MW499.35 g/mol
LogP4.01
Rot. Bonds6

About N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide

N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide (PubChem CID 176846764) 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-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
PubChem CID176846764
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-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide
SMILESCC(F)(F)c1cnc(C(C)(C)C(=O)NCc2cc(Cl)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1
InChIInChI=1S/C22H22Cl2F2N4O3/c1-21(2,15-9-28-16(10-27-15)22(3,25)26)20(33)29-8-11-6-13(23)18(14(24)7-11)12-4-5-17(31)30-19(12)32/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyGUXRRJIEQVUSAO-UHFFFAOYSA-N
XLogP4.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 54.01
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-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide (CID 176846764) is N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-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-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide is CC(F)(F)c1cnc(C(C)(C)C(=O)NCc2cc(Cl)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1.
What is the InChIKey of N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
The InChIKey is GUXRRJIEQVUSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N4O3/c1-21(2,15-9-28-16(10-27-15)22(3,25)26)20(33)29-8-11-6-13(23)18(14(24)7-11)12-4-5-17(31)30-19(12)32/h6-7,9-10,12H,4-5,8H2,1-3H3,(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-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide?
N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide has a molecular weight of 499.35 g/mol, XLogP of 4.01, 6 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-(1,1-difluoroethyl)pyrazin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 176846764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).