3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C42H51F3N6O6 — CID 164720606

IUPAC3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC12CC2
InChIInChI=1S/C42H51F3N6O6/c1-25-26(2)40(55)48(3)22-30(25)28-19-35(56-4)31(36(20-28)57-5)23-51-17-16-50(24-41(51)12-13-41)38(53)18-27-10-14-49(15-11-27)34-8-6-29(21-32(34)42(43,44)45)46-33-7-9-37(52)47-39(33)54/h6,8,19-22,27,33,46H,7,9-18,23-24H2,1-5H3,(H,47,52,54)
InChIKeyCCFRURRKCLULAT-UHFFFAOYSA-N
MW792.90 g/mol
LogP5.41
Rot. Bonds10

About 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720606) has the molecular formula C42H51F3N6O6 and a molecular weight of 792.90 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-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-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164720606
Molecular FormulaC42H51F3N6O6
Molecular Weight792.90 g/mol
Exact Mass792.38
IUPAC Name3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC12CC2
InChIInChI=1S/C42H51F3N6O6/c1-25-26(2)40(55)48(3)22-30(25)28-19-35(56-4)31(36(20-28)57-5)23-51-17-16-50(24-41(51)12-13-41)38(53)18-27-10-14-49(15-11-27)34-8-6-29(21-32(34)42(43,44)45)46-33-7-9-37(52)47-39(33)54/h6,8,19-22,27,33,46H,7,9-18,23-24H2,1-5H3,(H,47,52,54)
InChIKeyCCFRURRKCLULAT-UHFFFAOYSA-N
XLogP5.41
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.90
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-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-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-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-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720606) is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-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-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-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-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC12CC2.
What is the InChIKey of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is CCFRURRKCLULAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N6O6/c1-25-26(2)40(55)48(3)22-30(25)28-19-35(56-4)31(36(20-28)57-5)23-51-17-16-50(24-41(51)12-13-41)38(53)18-27-10-14-49(15-11-27)34-8-6-29(21-32(34)42(43,44)45)46-33-7-9-37(52)47-39(33)54/h6,8,19-22,27,33,46H,7,9-18,23-24H2,1-5H3,(H,47,52,54).
What are the key properties of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 792.90 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).