2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

C25H28F2N4O3 — CID 144997302

IUPAC2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
SMILESCC1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4cccc(N(C)C)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28F2N4O3/c1-15-7-10-21(22(32)29-15)31-14-17-11-16(8-9-20(17)23(31)33)13-28-24(34)25(26,27)18-5-4-6-19(12-18)30(2)3/h4-6,8-9,11-12,15,21H,7,10,13-14H2,1-3H3,(H,28,34)(H,29,32)
InChIKeyJGUNFJVPHQIMPO-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.78
Rot. Bonds6

About 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide (PubChem CID 144997302) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
PubChem CID144997302
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
SMILESCC1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4cccc(N(C)C)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28F2N4O3/c1-15-7-10-21(22(32)29-15)31-14-17-11-16(8-9-20(17)23(31)33)13-28-24(34)25(26,27)18-5-4-6-19(12-18)30(2)3/h4-6,8-9,11-12,15,21H,7,10,13-14H2,1-3H3,(H,28,34)(H,29,32)
InChIKeyJGUNFJVPHQIMPO-UHFFFAOYSA-N
XLogP2.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-Dimethyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 2785144
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 9798466
(2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 11200735
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11202184
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11290531
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11439016
N-Cyclopropyl-4-Methyl-3-(2'-Oxo-1',2'-Dihydrospiro[cyclopentane-1,3'-Indol]-6'-Yl)benzamide
CID 44251218
N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 25014313
2-amino-N-[2-[[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 25022597
N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,1'-cyclohexane]-6-yl)benzamide
CID 44250342
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
CID 126483601

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide (CID 144997302) is 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is CC1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4cccc(N(C)C)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The InChIKey is JGUNFJVPHQIMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-15-7-10-21(22(32)29-15)31-14-17-11-16(8-9-20(17)23(31)33)13-28-24(34)25(26,27)18-5-4-6-19(12-18)30(2)3/h4-6,8-9,11-12,15,21H,7,10,13-14H2,1-3H3,(H,28,34)(H,29,32).
What are the key properties of 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide has a molecular weight of 470.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 144997302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).