2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione

C46H43FN6O4 — CID 58863182

IUPAC2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)n1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccc(N5C(=O)c6ccccc6C5=O)nc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C46H43FN6O4/c1-30(32-11-13-33(14-12-32)34-15-17-36(47)18-16-34)51-40-8-4-5-9-41(40)52(46(51)57)37-22-26-50(27-23-37)43(54)35-20-24-49(25-21-35)29-31-10-19-42(48-28-31)53-44(55)38-6-2-3-7-39(38)45(53)56/h2-19,28,30,35,37H,20-27,29H2,1H3
InChIKeyIHVVKOCDJGKJDM-UHFFFAOYSA-N
MW762.89 g/mol
LogP7.49
Rot. Bonds8

About 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione

2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (PubChem CID 58863182) has the molecular formula C46H43FN6O4 and a molecular weight of 762.89 g/mol. Its IUPAC name is 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
PubChem CID58863182
Molecular FormulaC46H43FN6O4
Molecular Weight762.89 g/mol
Exact Mass762.33
IUPAC Name2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)n1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccc(N5C(=O)c6ccccc6C5=O)nc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C46H43FN6O4/c1-30(32-11-13-33(14-12-32)34-15-17-36(47)18-16-34)51-40-8-4-5-9-41(40)52(46(51)57)37-22-26-50(27-23-37)43(54)35-20-24-49(25-21-35)29-31-10-19-42(48-28-31)53-44(55)38-6-2-3-7-39(38)45(53)56/h2-19,28,30,35,37H,20-27,29H2,1H3
InChIKeyIHVVKOCDJGKJDM-UHFFFAOYSA-N
XLogP7.49
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-[1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 71178002
methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate
CID 58863186
ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 142839947
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
CID 58863165
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 94024263
(4-benzylpiperidin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151794
1-[(4-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 46776173
[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(thiophen-3-ylmethyl)piperidin-4-yl]methanone
CID 21050324
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 3300598
1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one
CID 158590450

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (CID 58863182) is 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is CC(c1ccc(-c2ccc(F)cc2)cc1)n1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccc(N5C(=O)c6ccccc6C5=O)nc4)CC3)CC2)c2ccccc21.
What is the InChIKey of 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
The InChIKey is IHVVKOCDJGKJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43FN6O4/c1-30(32-11-13-33(14-12-32)34-15-17-36(47)18-16-34)51-40-8-4-5-9-41(40)52(46(51)57)37-22-26-50(27-23-37)43(54)35-20-24-49(25-21-35)29-31-10-19-42(48-28-31)53-44(55)38-6-2-3-7-39(38)45(53)56/h2-19,28,30,35,37H,20-27,29H2,1H3.
What are the key properties of 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 762.89 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[4-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 58863182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).