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

C39H50FN5O4 — CID 160533413

IUPAC3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C39H50FN5O4/c1-25-26(2)39(48)43(3)23-32(25)29-21-34(40)33(36(22-29)49-4)24-44-17-13-27(14-18-44)5-6-28-15-19-45(20-16-28)31-9-7-30(8-10-31)41-35-11-12-37(46)42-38(35)47/h7-10,21-23,27-28,35,41H,5-6,11-20,24H2,1-4H3,(H,42,46,47)
InChIKeyQVVPSBNVGKDQQO-UHFFFAOYSA-N
MW671.86 g/mol
LogP5.94
Rot. Bonds10

About 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-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-fluoro-6-methoxy-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 160533413) has the molecular formula C39H50FN5O4 and a molecular weight of 671.86 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-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-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID160533413
Molecular FormulaC39H50FN5O4
Molecular Weight671.86 g/mol
Exact Mass671.38
IUPAC Name3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C39H50FN5O4/c1-25-26(2)39(48)43(3)23-32(25)29-21-34(40)33(36(22-29)49-4)24-44-17-13-27(14-18-44)5-6-28-15-19-45(20-16-28)31-9-7-30(8-10-31)41-35-11-12-37(46)42-38(35)47/h7-10,21-23,27-28,35,41H,5-6,11-20,24H2,1-4H3,(H,42,46,47)
InChIKeyQVVPSBNVGKDQQO-UHFFFAOYSA-N
XLogP5.94
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.86
LogP ≤ 55.94
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-[2-[1-[[2-fluoro-6-methoxy-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-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 160533413) is 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-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-fluoro-6-methoxy-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-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-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 QVVPSBNVGKDQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN5O4/c1-25-26(2)39(48)43(3)23-32(25)29-21-34(40)33(36(22-29)49-4)24-44-17-13-27(14-18-44)5-6-28-15-19-45(20-16-28)31-9-7-30(8-10-31)41-35-11-12-37(46)42-38(35)47/h7-10,21-23,27-28,35,41H,5-6,11-20,24H2,1-4H3,(H,42,46,47).
What are the key properties of 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-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-fluoro-6-methoxy-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 671.86 g/mol, XLogP of 5.94, 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-fluoro-6-methoxy-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 160533413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).