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

C42H46ClF4N5O4 — CID 163534101

IUPAC3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H46ClF4N5O4/c1-50-23-32(31-21-28(44)5-7-30(31)41(50)55)27-19-35(43)33(38(20-27)56-2)24-51-15-11-25(12-16-51)3-4-26-13-17-52(18-14-26)37-9-6-29(22-34(37)42(45,46)47)48-36-8-10-39(53)49-40(36)54/h5-7,9,19-23,25-26,36,48H,3-4,8,10-18,24H2,1-2H3,(H,49,53,54)
InChIKeyDVMJUNKHSFWWCB-UHFFFAOYSA-N
MW796.31 g/mol
LogP8.15
Rot. Bonds10

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

3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 163534101) has the molecular formula C42H46ClF4N5O4 and a molecular weight of 796.31 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID163534101
Molecular FormulaC42H46ClF4N5O4
Molecular Weight796.31 g/mol
Exact Mass795.32
IUPAC Name3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H46ClF4N5O4/c1-50-23-32(31-21-28(44)5-7-30(31)41(50)55)27-19-35(43)33(38(20-27)56-2)24-51-15-11-25(12-16-51)3-4-26-13-17-52(18-14-26)37-9-6-29(22-34(37)42(45,46)47)48-36-8-10-39(53)49-40(36)54/h5-7,9,19-23,25-26,36,48H,3-4,8,10-18,24H2,1-2H3,(H,49,53,54)
InChIKeyDVMJUNKHSFWWCB-UHFFFAOYSA-N
XLogP8.15
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.31
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]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-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 163534101) is 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is DVMJUNKHSFWWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClF4N5O4/c1-50-23-32(31-21-28(44)5-7-30(31)41(50)55)27-19-35(43)33(38(20-27)56-2)24-51-15-11-25(12-16-51)3-4-26-13-17-52(18-14-26)37-9-6-29(22-34(37)42(45,46)47)48-36-8-10-39(53)49-40(36)54/h5-7,9,19-23,25-26,36,48H,3-4,8,10-18,24H2,1-2H3,(H,49,53,54).
What are the key properties of 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 796.31 g/mol, XLogP of 8.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 163534101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).