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

C42H45ClF3N5O5 — CID 164720260

IUPAC3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H45ClF3N5O5/c1-49-23-32(29-5-3-4-6-30(29)41(49)55)27-20-34(43)31(38(21-27)56-2)19-25-11-15-50(16-12-25)24-37(52)26-13-17-51(18-14-26)36-9-7-28(22-33(36)42(44,45)46)47-35-8-10-39(53)48-40(35)54/h3-7,9,20-23,25-26,35,47H,8,10-19,24H2,1-2H3,(H,48,53,54)
InChIKeyBRCYRJLKBLDINL-UHFFFAOYSA-N
MW792.30 g/mol
LogP6.84
Rot. Bonds10

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

3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720260) has the molecular formula C42H45ClF3N5O5 and a molecular weight of 792.30 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164720260
Molecular FormulaC42H45ClF3N5O5
Molecular Weight792.30 g/mol
Exact Mass791.31
IUPAC Name3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H45ClF3N5O5/c1-49-23-32(29-5-3-4-6-30(29)41(49)55)27-20-34(43)31(38(21-27)56-2)19-25-11-15-50(16-12-25)24-37(52)26-13-17-51(18-14-26)36-9-7-28(22-33(36)42(44,45)46)47-35-8-10-39(53)48-40(35)54/h3-7,9,20-23,25-26,35,47H,8,10-19,24H2,1-2H3,(H,48,53,54)
InChIKeyBRCYRJLKBLDINL-UHFFFAOYSA-N
XLogP6.84
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.30
LogP ≤ 56.84
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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720260) is 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is BRCYRJLKBLDINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClF3N5O5/c1-49-23-32(29-5-3-4-6-30(29)41(49)55)27-20-34(43)31(38(21-27)56-2)19-25-11-15-50(16-12-25)24-37(52)26-13-17-51(18-14-26)36-9-7-28(22-33(36)42(44,45)46)47-35-8-10-39(53)48-40(35)54/h3-7,9,20-23,25-26,35,47H,8,10-19,24H2,1-2H3,(H,48,53,54).
What are the key properties of 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 792.30 g/mol, XLogP of 6.84, 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-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).