2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

C27H29F2N3O3 — CID 118653799

IUPAC2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
SMILESC=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(C(C)(C)C)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29F2N3O3/c1-16-5-12-22(23(33)31-16)32-15-18-13-17(6-11-21(18)24(32)34)14-30-25(35)27(28,29)20-9-7-19(8-10-20)26(2,3)4/h6-11,13,22H,1,5,12,14-15H2,2-4H3,(H,30,35)(H,31,33)
InChIKeyXWSHJSGKIVSKFT-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.14
Rot. Bonds5

About 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide (PubChem CID 118653799) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
PubChem CID118653799
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
SMILESC=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(C(C)(C)C)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29F2N3O3/c1-16-5-12-22(23(33)31-16)32-15-18-13-17(6-11-21(18)24(32)34)14-30-25(35)27(28,29)20-9-7-19(8-10-20)26(2,3)4/h6-11,13,22H,1,5,12,14-15H2,2-4H3,(H,30,35)(H,31,33)
InChIKeyXWSHJSGKIVSKFT-UHFFFAOYSA-N
XLogP4.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
2,2-difluoro-N-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]propanamide
CID 139457186
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
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-(4-methylsulfonylphenyl)acetamide
CID 175954644
N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 135326069
2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 166818458
2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 130219446
2-(3-chloro-4-methylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118646974
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(3-fluorophenyl)acetamide
CID 175954638
5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 139457177
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The IUPAC name of 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) is 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is C=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(C(C)(C)C)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The InChIKey is XWSHJSGKIVSKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-16-5-12-22(23(33)31-16)32-15-18-13-17(6-11-21(18)24(32)34)14-30-25(35)27(28,29)20-9-7-19(8-10-20)26(2,3)4/h6-11,13,22H,1,5,12,14-15H2,2-4H3,(H,30,35)(H,31,33).
What are the key properties of 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide has a molecular weight of 481.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 118653799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).