4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

C40H48F4N6O5 — CID 159029522

IUPAC4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCC(N(C)C(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H48F4N6O5/c1-23-24(2)38(53)47(3)21-30(23)26-18-33(41)31(35(19-26)55-5)22-49-14-12-28(13-15-49)48(4)39(54)50-16-10-25(11-17-50)29-7-6-27(20-32(29)40(42,43)44)45-34-8-9-36(51)46-37(34)52/h6-7,18-21,25,28,34,45H,8-17,22H2,1-5H3,(H,46,51,52)
InChIKeyJURYCEOSGUYTHW-UHFFFAOYSA-N
MW768.85 g/mol
LogP5.95
Rot. Bonds8

About 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 159029522) has the molecular formula C40H48F4N6O5 and a molecular weight of 768.85 g/mol. Its IUPAC name is 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
PubChem CID159029522
Molecular FormulaC40H48F4N6O5
Molecular Weight768.85 g/mol
Exact Mass768.36
IUPAC Name4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCC(N(C)C(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H48F4N6O5/c1-23-24(2)38(53)47(3)21-30(23)26-18-33(41)31(35(19-26)55-5)22-49-14-12-28(13-15-49)48(4)39(54)50-16-10-25(11-17-50)29-7-6-27(20-32(29)40(42,43)44)45-34-8-9-36(51)46-37(34)52/h6-7,18-21,25,28,34,45H,8-17,22H2,1-5H3,(H,46,51,52)
InChIKeyJURYCEOSGUYTHW-UHFFFAOYSA-N
XLogP5.95
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (CID 159029522) is 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCC(N(C)C(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is JURYCEOSGUYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F4N6O5/c1-23-24(2)38(53)47(3)21-30(23)26-18-33(41)31(35(19-26)55-5)22-49-14-12-28(13-15-49)48(4)39(54)50-16-10-25(11-17-50)29-7-6-27(20-32(29)40(42,43)44)45-34-8-9-36(51)46-37(34)52/h6-7,18-21,25,28,34,45H,8-17,22H2,1-5H3,(H,46,51,52).
What are the key properties of 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?
4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 768.85 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 159029522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).