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

C39H46F3N5O5 — CID 161353872

IUPAC3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(CC3CCN(CC(=O)C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C39H46F3N5O5/c1-24-25(2)38(51)45(3)22-32(24)28-4-5-29(35(21-28)52-39(40,41)42)20-26-12-16-46(17-13-26)23-34(48)27-14-18-47(19-15-27)31-8-6-30(7-9-31)43-33-10-11-36(49)44-37(33)50/h4-9,21-22,26-27,33,43H,10-20,23H2,1-3H3,(H,44,49,50)
InChIKeyVOGUYSKNPRGVEB-UHFFFAOYSA-N
MW721.82 g/mol
LogP5.53
Rot. Bonds10

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

3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 161353872) has the molecular formula C39H46F3N5O5 and a molecular weight of 721.82 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID161353872
Molecular FormulaC39H46F3N5O5
Molecular Weight721.82 g/mol
Exact Mass721.35
IUPAC Name3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(CC3CCN(CC(=O)C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C39H46F3N5O5/c1-24-25(2)38(51)45(3)22-32(24)28-4-5-29(35(21-28)52-39(40,41)42)20-26-12-16-46(17-13-26)23-34(48)27-14-18-47(19-15-27)31-8-6-30(7-9-31)43-33-10-11-36(49)44-37(33)50/h4-9,21-22,26-27,33,43H,10-20,23H2,1-3H3,(H,44,49,50)
InChIKeyVOGUYSKNPRGVEB-UHFFFAOYSA-N
XLogP5.53
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 55.53
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-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]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-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 161353872) is 3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1c(-c2ccc(CC3CCN(CC(=O)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-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is VOGUYSKNPRGVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N5O5/c1-24-25(2)38(51)45(3)22-32(24)28-4-5-29(35(21-28)52-39(40,41)42)20-26-12-16-46(17-13-26)23-34(48)27-14-18-47(19-15-27)31-8-6-30(7-9-31)43-33-10-11-36(49)44-37(33)50/h4-9,21-22,26-27,33,43H,10-20,23H2,1-3H3,(H,44,49,50).
What are the key properties of 3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 721.82 g/mol, XLogP of 5.53, 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-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 161353872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).