N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide

C25H25F2N3O4 — CID 157339090

IUPACN-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide
SMILESCC(C)c1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)nc1
InChIInChI=1S/C25H25F2N3O4/c1-14(2)16-4-8-22(28-12-16)25(26,27)24(34)29-11-15-3-6-19-17(9-15)13-30(23(19)33)20-7-5-18(31)10-21(20)32/h3-4,6,8-9,12,14,20H,5,7,10-11,13H2,1-2H3,(H,29,34)
InChIKeyBGEMECBXOALFKE-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.26
Rot. Bonds6

About N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide

N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide (PubChem CID 157339090) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide
PubChem CID157339090
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC NameN-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide
SMILESCC(C)c1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)nc1
InChIInChI=1S/C25H25F2N3O4/c1-14(2)16-4-8-22(28-12-16)25(26,27)24(34)29-11-15-3-6-19-17(9-15)13-30(23(19)33)20-7-5-18(31)10-21(20)32/h3-4,6,8-9,12,14,20H,5,7,10-11,13H2,1-2H3,(H,29,34)
InChIKeyBGEMECBXOALFKE-UHFFFAOYSA-N
XLogP3.26
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide with MolForge

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Related Compounds

N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide
CID 175954652
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-fluoro-2-pyridinyl)acetamide
CID 118647079
N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide
CID 139457264
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
CID 175954644
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 118653799
2-(3,4-dimethylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 157475579
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide
CID 118646991
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(3-fluorophenyl)acetamide
CID 175954638

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide?
The IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide (CID 157339090) is N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide.
What is the SMILES notation for N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide?
The canonical SMILES for N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide is CC(C)c1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)nc1.
What is the InChIKey of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide?
The InChIKey is BGEMECBXOALFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-14(2)16-4-8-22(28-12-16)25(26,27)24(34)29-11-15-3-6-19-17(9-15)13-30(23(19)33)20-7-5-18(31)10-21(20)32/h3-4,6,8-9,12,14,20H,5,7,10-11,13H2,1-2H3,(H,29,34).
What are the key properties of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide?
N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide has a molecular weight of 469.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 157339090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).