3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione

C29H26FN5O4 — CID 145021856

IUPAC3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione
SMILESCC1(N2Cc3cc(CNc4nc5cc(Oc6ccccc6)c(CF)cc5[nH]4)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C29H26FN5O4/c1-29(10-9-25(36)34-27(29)38)35-16-19-11-17(7-8-21(19)26(35)37)15-31-28-32-22-12-18(14-30)24(13-23(22)33-28)39-20-5-3-2-4-6-20/h2-8,11-13H,9-10,14-16H2,1H3,(H2,31,32,33)(H,34,36,38)
InChIKeyWBAREMJHLLHDOL-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.59
Rot. Bonds7

About 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione

3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione (PubChem CID 145021856) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione
PubChem CID145021856
Molecular FormulaC29H26FN5O4
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC Name3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione
SMILESCC1(N2Cc3cc(CNc4nc5cc(Oc6ccccc6)c(CF)cc5[nH]4)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C29H26FN5O4/c1-29(10-9-25(36)34-27(29)38)35-16-19-11-17(7-8-21(19)26(35)37)15-31-28-32-22-12-18(14-30)24(13-23(22)33-28)39-20-5-3-2-4-6-20/h2-8,11-13H,9-10,14-16H2,1H3,(H2,31,32,33)(H,34,36,38)
InChIKeyWBAREMJHLLHDOL-UHFFFAOYSA-N
XLogP4.59
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
The IUPAC name of 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione (CID 145021856) is 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione is CC1(N2Cc3cc(CNc4nc5cc(Oc6ccccc6)c(CF)cc5[nH]4)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
The InChIKey is WBAREMJHLLHDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-29(10-9-25(36)34-27(29)38)35-16-19-11-17(7-8-21(19)26(35)37)15-31-28-32-22-12-18(14-30)24(13-23(22)33-28)39-20-5-3-2-4-6-20/h2-8,11-13H,9-10,14-16H2,1H3,(H2,31,32,33)(H,34,36,38).
What are the key properties of 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione?
3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione has a molecular weight of 527.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[6-(fluoromethyl)-5-phenoxy-1H-benzimidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 145021856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).