1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

C42H45F5N6O5 — CID 161354423

IUPAC1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H45F5N6O5/c1-50-22-31(30-20-26(43)4-6-29(30)41(50)57)25-18-34(44)32(37(19-25)58-3)23-52-14-12-28(13-15-52)51(2)40(56)24-10-16-53(17-11-24)36-8-5-27(21-33(36)42(45,46)47)48-35-7-9-38(54)49-39(35)55/h4-6,8,18-22,24,28,35,48H,7,9-17,23H2,1-3H3,(H,49,54,55)
InChIKeyVOIRMHAHTKWYNC-UHFFFAOYSA-N
MW808.85 g/mol
LogP6.07
Rot. Bonds9

About 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 161354423) has the molecular formula C42H45F5N6O5 and a molecular weight of 808.85 g/mol. Its IUPAC name is 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID161354423
Molecular FormulaC42H45F5N6O5
Molecular Weight808.85 g/mol
Exact Mass808.34
IUPAC Name1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H45F5N6O5/c1-50-22-31(30-20-26(43)4-6-29(30)41(50)57)25-18-34(44)32(37(19-25)58-3)23-52-14-12-28(13-15-52)51(2)40(56)24-10-16-53(17-11-24)36-8-5-27(21-33(36)42(45,46)47)48-35-7-9-38(54)49-39(35)55/h4-6,8,18-22,24,28,35,48H,7,9-17,23H2,1-3H3,(H,49,54,55)
InChIKeyVOIRMHAHTKWYNC-UHFFFAOYSA-N
XLogP6.07
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 56.07
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 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 161354423) is 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is VOIRMHAHTKWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F5N6O5/c1-50-22-31(30-20-26(43)4-6-29(30)41(50)57)25-18-34(44)32(37(19-25)58-3)23-52-14-12-28(13-15-52)51(2)40(56)24-10-16-53(17-11-24)36-8-5-27(21-33(36)42(45,46)47)48-35-7-9-38(54)49-39(35)55/h4-6,8,18-22,24,28,35,48H,7,9-17,23H2,1-3H3,(H,49,54,55).
What are the key properties of 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 808.85 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 161354423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).