3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C45H50F2N4O4 — CID 174251616

IUPAC3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)c(F)cc1C1c2ccc(O)cc2CCC1c1ccccc1
InChIInChI=1S/C45H50F2N4O4/c1-55-42-26-41(39(47)25-37(42)44-35(29-5-3-2-4-6-29)10-7-31-23-33(52)9-12-36(31)44)51-21-15-28(16-22-51)27-50-19-17-30(18-20-50)34-11-8-32(24-38(34)46)48-40-13-14-43(53)49-45(40)54/h2-6,8-9,11-12,23-26,28,30,35,40,44,48,52H,7,10,13-22,27H2,1H3,(H,49,53,54)
InChIKeyYNMNSFQBTPGBJW-UHFFFAOYSA-N
MW748.92 g/mol
LogP7.85
Rot. Bonds9

About 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 174251616) has the molecular formula C45H50F2N4O4 and a molecular weight of 748.92 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID174251616
Molecular FormulaC45H50F2N4O4
Molecular Weight748.92 g/mol
Exact Mass748.38
IUPAC Name3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)c(F)cc1C1c2ccc(O)cc2CCC1c1ccccc1
InChIInChI=1S/C45H50F2N4O4/c1-55-42-26-41(39(47)25-37(42)44-35(29-5-3-2-4-6-29)10-7-31-23-33(52)9-12-36(31)44)51-21-15-28(16-22-51)27-50-19-17-30(18-20-50)34-11-8-32(24-38(34)46)48-40-13-14-43(53)49-45(40)54/h2-6,8-9,11-12,23-26,28,30,35,40,44,48,52H,7,10,13-22,27H2,1H3,(H,49,53,54)
InChIKeyYNMNSFQBTPGBJW-UHFFFAOYSA-N
XLogP7.85
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 174251616) is 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCC(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)c(F)cc1C1c2ccc(O)cc2CCC1c1ccccc1.
What is the InChIKey of 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is YNMNSFQBTPGBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N4O4/c1-55-42-26-41(39(47)25-37(42)44-35(29-5-3-2-4-6-29)10-7-31-23-33(52)9-12-36(31)44)51-21-15-28(16-22-51)27-50-19-17-30(18-20-50)34-11-8-32(24-38(34)46)48-40-13-14-43(53)49-45(40)54/h2-6,8-9,11-12,23-26,28,30,35,40,44,48,52H,7,10,13-22,27H2,1H3,(H,49,53,54).
What are the key properties of 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 748.92 g/mol, XLogP of 7.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[1-[[1-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 174251616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).