3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C41H46F3N7O6 — CID 163679902

IUPAC3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C41H46F3N7O6/c1-48-23-30(28-8-11-45-22-29(28)40(48)55)26-19-35(56-2)31(36(20-26)57-3)24-49-14-16-51(17-15-49)38(53)18-25-9-12-50(13-10-25)34-6-4-27(21-32(34)41(42,43)44)46-33-5-7-37(52)47-39(33)54/h4,6,8,11,19-23,25,33,46H,5,7,9-10,12-18,24H2,1-3H3,(H,47,52,54)
InChIKeyJJYGYNLPTKSIGJ-UHFFFAOYSA-N
MW789.86 g/mol
LogP4.80
Rot. Bonds10

About 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 163679902) has the molecular formula C41H46F3N7O6 and a molecular weight of 789.86 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID163679902
Molecular FormulaC41H46F3N7O6
Molecular Weight789.86 g/mol
Exact Mass789.35
IUPAC Name3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C41H46F3N7O6/c1-48-23-30(28-8-11-45-22-29(28)40(48)55)26-19-35(56-2)31(36(20-26)57-3)24-49-14-16-51(17-15-49)38(53)18-25-9-12-50(13-10-25)34-6-4-27(21-32(34)41(42,43)44)46-33-5-7-37(52)47-39(33)54/h4,6,8,11,19-23,25,33,46H,5,7,9-10,12-18,24H2,1-3H3,(H,47,52,54)
InChIKeyJJYGYNLPTKSIGJ-UHFFFAOYSA-N
XLogP4.80
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.86
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]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-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 163679902) is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is JJYGYNLPTKSIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N7O6/c1-48-23-30(28-8-11-45-22-29(28)40(48)55)26-19-35(56-2)31(36(20-26)57-3)24-49-14-16-51(17-15-49)38(53)18-25-9-12-50(13-10-25)34-6-4-27(21-32(34)41(42,43)44)46-33-5-7-37(52)47-39(33)54/h4,6,8,11,19-23,25,33,46H,5,7,9-10,12-18,24H2,1-3H3,(H,47,52,54).
What are the key properties of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 789.86 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 163679902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).