3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione

C39H48F3N5O4 — CID 159572234

IUPAC3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C39H48F3N5O4/c1-25-26(2)38(50)45(3)24-33(25)29-6-7-30(35(22-29)51-39(40,41)42)23-46-18-14-27(15-19-46)4-5-28-16-20-47(21-17-28)32-10-8-31(9-11-32)43-34-12-13-36(48)44-37(34)49/h6-11,22,24,27-28,34,43H,4-5,12-21,23H2,1-3H3,(H,44,48,49)
InChIKeyMHYSYGFDLXPXJJ-UHFFFAOYSA-N
MW707.84 g/mol
LogP6.69
Rot. Bonds10

About 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 159572234) has the molecular formula C39H48F3N5O4 and a molecular weight of 707.84 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID159572234
Molecular FormulaC39H48F3N5O4
Molecular Weight707.84 g/mol
Exact Mass707.37
IUPAC Name3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C39H48F3N5O4/c1-25-26(2)38(50)45(3)24-33(25)29-6-7-30(35(22-29)51-39(40,41)42)23-46-18-14-27(15-19-46)4-5-28-16-20-47(21-17-28)32-10-8-31(9-11-32)43-34-12-13-36(48)44-37(34)49/h6-11,22,24,27-28,34,43H,4-5,12-21,23H2,1-3H3,(H,44,48,49)
InChIKeyMHYSYGFDLXPXJJ-UHFFFAOYSA-N
XLogP6.69
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 159572234) is 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1c(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C.
What is the InChIKey of 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is MHYSYGFDLXPXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N5O4/c1-25-26(2)38(50)45(3)24-33(25)29-6-7-30(35(22-29)51-39(40,41)42)23-46-18-14-27(15-19-46)4-5-28-16-20-47(21-17-28)32-10-8-31(9-11-32)43-34-12-13-36(48)44-37(34)49/h6-11,22,24,27-28,34,43H,4-5,12-21,23H2,1-3H3,(H,44,48,49).
What are the key properties of 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 707.84 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 159572234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).