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

C39H42F4N6O4 — CID 164719761

IUPAC3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H42F4N6O4/c1-47-21-30(28-7-12-44-20-29(28)38(47)52)24-17-33(40)31(35(18-24)53-2)22-48-13-10-26(11-14-48)49-15-8-23(9-16-49)27-4-3-25(19-32(27)39(41,42)43)45-34-5-6-36(50)46-37(34)51/h3-4,7,12,17-21,23,26,34,45H,5-6,8-11,13-16,22H2,1-2H3,(H,46,50,51)
InChIKeyCOMSLVKOXYMXPE-UHFFFAOYSA-N
MW734.80 g/mol
LogP5.83
Rot. Bonds8

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

3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164719761) has the molecular formula C39H42F4N6O4 and a molecular weight of 734.80 g/mol. Its IUPAC name is 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164719761
Molecular FormulaC39H42F4N6O4
Molecular Weight734.80 g/mol
Exact Mass734.32
IUPAC Name3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H42F4N6O4/c1-47-21-30(28-7-12-44-20-29(28)38(47)52)24-17-33(40)31(35(18-24)53-2)22-48-13-10-26(11-14-48)49-15-8-23(9-16-49)27-4-3-25(19-32(27)39(41,42)43)45-34-5-6-36(50)46-37(34)51/h3-4,7,12,17-21,23,26,34,45H,5-6,8-11,13-16,22H2,1-2H3,(H,46,50,51)
InChIKeyCOMSLVKOXYMXPE-UHFFFAOYSA-N
XLogP5.83
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-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-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164719761) is 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is COMSLVKOXYMXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F4N6O4/c1-47-21-30(28-7-12-44-20-29(28)38(47)52)24-17-33(40)31(35(18-24)53-2)22-48-13-10-26(11-14-48)49-15-8-23(9-16-49)27-4-3-25(19-32(27)39(41,42)43)45-34-5-6-36(50)46-37(34)51/h3-4,7,12,17-21,23,26,34,45H,5-6,8-11,13-16,22H2,1-2H3,(H,46,50,51).
What are the key properties of 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 734.80 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).