2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide

C28H35F2N3O4 — CID 170313651

IUPAC2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide
SMILESCc1cc(OC(C)C)ccc1C(F)(F)C(=O)NCc1ccc2c(c1)CN(C1CCCCCNC1=O)C2O
InChIInChI=1S/C28H35F2N3O4/c1-17(2)37-21-9-11-23(18(3)13-21)28(29,30)27(36)32-15-19-8-10-22-20(14-19)16-33(26(22)35)24-7-5-4-6-12-31-25(24)34/h8-11,13-14,17,24,26,35H,4-7,12,15-16H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyFXWXTJRVYQFBRH-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.06
Rot. Bonds7

About 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide

2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide (PubChem CID 170313651) has the molecular formula C28H35F2N3O4 and a molecular weight of 515.60 g/mol. Its IUPAC name is 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide
PubChem CID170313651
Molecular FormulaC28H35F2N3O4
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC Name2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide
SMILESCc1cc(OC(C)C)ccc1C(F)(F)C(=O)NCc1ccc2c(c1)CN(C1CCCCCNC1=O)C2O
InChIInChI=1S/C28H35F2N3O4/c1-17(2)37-21-9-11-23(18(3)13-21)28(29,30)27(36)32-15-19-8-10-22-20(14-19)16-33(26(22)35)24-7-5-4-6-12-31-25(24)34/h8-11,13-14,17,24,26,35H,4-7,12,15-16H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyFXWXTJRVYQFBRH-UHFFFAOYSA-N
XLogP4.06
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide with MolForge

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Related Compounds

2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(4-propan-2-yloxyphenyl)acetamide
CID 162614575
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
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 118647097
2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide
CID 146619846
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-piperidin-4-ylurea
CID 143987096
2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide
CID 162574341
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea
CID 176989738
(6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one
CID 118656705
2-(3,4-dimethylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 157475579
5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide
CID 42440843
2-(2,5-dimethoxyphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118647015
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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide (CID 170313651) is 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide is Cc1cc(OC(C)C)ccc1C(F)(F)C(=O)NCc1ccc2c(c1)CN(C1CCCCCNC1=O)C2O.
What is the InChIKey of 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is FXWXTJRVYQFBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O4/c1-17(2)37-21-9-11-23(18(3)13-21)28(29,30)27(36)32-15-19-8-10-22-20(14-19)16-33(26(22)35)24-7-5-4-6-12-31-25(24)34/h8-11,13-14,17,24,26,35H,4-7,12,15-16H2,1-3H3,(H,31,34)(H,32,36).
What are the key properties of 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide?
2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 515.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[1-hydroxy-2-(2-oxoazocan-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 170313651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).