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

C40H39FN6O5 — CID 58863207

IUPAC2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
SMILESO=C(C1CCN(Cc2ccc(N3C(=O)c4ccccc4C3=O)nc2)CC1)N1CCC(n2c(=O)n(CCOc3ccc(F)cc3)c3ccccc32)CC1
InChIInChI=1S/C40H39FN6O5/c41-29-10-12-31(13-11-29)52-24-23-45-34-7-3-4-8-35(34)46(40(45)51)30-17-21-44(22-18-30)37(48)28-15-19-43(20-16-28)26-27-9-14-36(42-25-27)47-38(49)32-5-1-2-6-33(32)39(47)50/h1-14,25,28,30H,15-24,26H2
InChIKeyWYWQRDPOMWXDFZ-UHFFFAOYSA-N
MW702.79 g/mol
LogP5.29
Rot. Bonds9

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

2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (PubChem CID 58863207) has the molecular formula C40H39FN6O5 and a molecular weight of 702.79 g/mol. Its IUPAC name is 2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)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-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
PubChem CID58863207
Molecular FormulaC40H39FN6O5
Molecular Weight702.79 g/mol
Exact Mass702.30
IUPAC Name2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
SMILESO=C(C1CCN(Cc2ccc(N3C(=O)c4ccccc4C3=O)nc2)CC1)N1CCC(n2c(=O)n(CCOc3ccc(F)cc3)c3ccccc32)CC1
InChIInChI=1S/C40H39FN6O5/c41-29-10-12-31(13-11-29)52-24-23-45-34-7-3-4-8-35(34)46(40(45)51)30-17-21-44(22-18-30)37(48)28-15-19-43(20-16-28)26-27-9-14-36(42-25-27)47-38(49)32-5-1-2-6-33(32)39(47)50/h1-14,25,28,30H,15-24,26H2
InChIKeyWYWQRDPOMWXDFZ-UHFFFAOYSA-N
XLogP5.29
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)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-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (CID 58863207) is 2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)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-[2-(4-fluorophenoxy)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-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is O=C(C1CCN(Cc2ccc(N3C(=O)c4ccccc4C3=O)nc2)CC1)N1CCC(n2c(=O)n(CCOc3ccc(F)cc3)c3ccccc32)CC1.
What is the InChIKey of 2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
The InChIKey is WYWQRDPOMWXDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN6O5/c41-29-10-12-31(13-11-29)52-24-23-45-34-7-3-4-8-35(34)46(40(45)51)30-17-21-44(22-18-30)37(48)28-15-19-43(20-16-28)26-27-9-14-36(42-25-27)47-38(49)32-5-1-2-6-33(32)39(47)50/h1-14,25,28,30H,15-24,26H2.
What are the key properties of 2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?
2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 702.79 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[4-[3-[2-(4-fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 58863207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).