3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C42H44ClF4N5O5 — CID 163592326

IUPAC3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H44ClF4N5O5/c1-50-22-32(30-20-27(44)3-5-29(30)41(50)56)26-18-34(43)31(38(19-26)57-2)17-24-9-13-51(14-10-24)23-37(53)25-11-15-52(16-12-25)36-7-4-28(21-33(36)42(45,46)47)48-35-6-8-39(54)49-40(35)55/h3-5,7,18-22,24-25,35,48H,6,8-17,23H2,1-2H3,(H,49,54,55)
InChIKeyGQNNUBARZVYIHU-UHFFFAOYSA-N
MW810.29 g/mol
LogP6.98
Rot. Bonds10

About 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 163592326) has the molecular formula C42H44ClF4N5O5 and a molecular weight of 810.29 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID163592326
Molecular FormulaC42H44ClF4N5O5
Molecular Weight810.29 g/mol
Exact Mass809.30
IUPAC Name3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H44ClF4N5O5/c1-50-22-32(30-20-27(44)3-5-29(30)41(50)56)26-18-34(43)31(38(19-26)57-2)17-24-9-13-51(14-10-24)23-37(53)25-11-15-52(16-12-25)36-7-4-28(21-33(36)42(45,46)47)48-35-6-8-39(54)49-40(35)55/h3-5,7,18-22,24-25,35,48H,6,8-17,23H2,1-2H3,(H,49,54,55)
InChIKeyGQNNUBARZVYIHU-UHFFFAOYSA-N
XLogP6.98
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.29
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 163592326) is 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is GQNNUBARZVYIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClF4N5O5/c1-50-22-32(30-20-27(44)3-5-29(30)41(50)56)26-18-34(43)31(38(19-26)57-2)17-24-9-13-51(14-10-24)23-37(53)25-11-15-52(16-12-25)36-7-4-28(21-33(36)42(45,46)47)48-35-6-8-39(54)49-40(35)55/h3-5,7,18-22,24-25,35,48H,6,8-17,23H2,1-2H3,(H,49,54,55).
What are the key properties of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 810.29 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 163592326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).