4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide

C41H44ClF3N6O5 — CID 164719688

IUPAC4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2Cl)CC1)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4ccccc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C41H44ClF3N6O5/c1-48-24-33(31-5-3-4-6-32(31)39(48)54)26-7-8-27(36(21-26)56-41(43,44)45)23-50-17-15-29(16-18-50)49(2)40(55)51-19-13-25(14-20-51)30-10-9-28(22-34(30)42)46-35-11-12-37(52)47-38(35)53/h3-10,21-22,24-25,29,35,46H,11-20,23H2,1-2H3,(H,47,52,53)
InChIKeyICGJMXGTWITKHR-UHFFFAOYSA-N
MW793.29 g/mol
LogP6.87
Rot. Bonds8

About 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide

4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide (PubChem CID 164719688) has the molecular formula C41H44ClF3N6O5 and a molecular weight of 793.29 g/mol. Its IUPAC name is 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide
PubChem CID164719688
Molecular FormulaC41H44ClF3N6O5
Molecular Weight793.29 g/mol
Exact Mass792.30
IUPAC Name4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2Cl)CC1)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4ccccc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C41H44ClF3N6O5/c1-48-24-33(31-5-3-4-6-32(31)39(48)54)26-7-8-27(36(21-26)56-41(43,44)45)23-50-17-15-29(16-18-50)49(2)40(55)51-19-13-25(14-20-51)30-10-9-28(22-34(30)42)46-35-11-12-37(52)47-38(35)53/h3-10,21-22,24-25,29,35,46H,11-20,23H2,1-2H3,(H,47,52,53)
InChIKeyICGJMXGTWITKHR-UHFFFAOYSA-N
XLogP6.87
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.29
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide (CID 164719688) is 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide is CN(C(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2Cl)CC1)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4ccccc34)cc2OC(F)(F)F)CC1.
What is the InChIKey of 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The InChIKey is ICGJMXGTWITKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClF3N6O5/c1-48-24-33(31-5-3-4-6-32(31)39(48)54)26-7-8-27(36(21-26)56-41(43,44)45)23-50-17-15-29(16-18-50)49(2)40(55)51-19-13-25(14-20-51)30-10-9-28(22-34(30)42)46-35-11-12-37(52)47-38(35)53/h3-10,21-22,24-25,29,35,46H,11-20,23H2,1-2H3,(H,47,52,53).
What are the key properties of 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide has a molecular weight of 793.29 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-methyl-N-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 164719688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).