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

C37H44F3N5O4 — CID 159394780

IUPAC3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C37H44F3N5O4/c1-23-24(2)36(48)43(3)22-31(23)27-4-5-28(33(20-27)49-37(38,39)40)21-44-16-12-25(13-17-44)26-14-18-45(19-15-26)30-8-6-29(7-9-30)41-32-10-11-34(46)42-35(32)47/h4-9,20,22,25-26,32,41H,10-19,21H2,1-3H3,(H,42,46,47)
InChIKeyLMONSCQLIUKZEA-UHFFFAOYSA-N
MW679.78 g/mol
LogP5.91
Rot. Bonds8

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

3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 159394780) has the molecular formula C37H44F3N5O4 and a molecular weight of 679.78 g/mol. Its IUPAC name is 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID159394780
Molecular FormulaC37H44F3N5O4
Molecular Weight679.78 g/mol
Exact Mass679.33
IUPAC Name3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C37H44F3N5O4/c1-23-24(2)36(48)43(3)22-31(23)27-4-5-28(33(20-27)49-37(38,39)40)21-44-16-12-25(13-17-44)26-14-18-45(19-15-26)30-8-6-29(7-9-30)41-32-10-11-34(46)42-35(32)47/h4-9,20,22,25-26,32,41H,10-19,21H2,1-3H3,(H,42,46,47)
InChIKeyLMONSCQLIUKZEA-UHFFFAOYSA-N
XLogP5.91
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 55.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 159394780) is 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1c(-c2ccc(CN3CCC(C4CCN(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-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is LMONSCQLIUKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N5O4/c1-23-24(2)36(48)43(3)22-31(23)27-4-5-28(33(20-27)49-37(38,39)40)21-44-16-12-25(13-17-44)26-14-18-45(19-15-26)30-8-6-29(7-9-30)41-32-10-11-34(46)42-35(32)47/h4-9,20,22,25-26,32,41H,10-19,21H2,1-3H3,(H,42,46,47).
What are the key properties of 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 679.78 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 159394780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).