3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C23H24F2N4O4 — CID 126688436

IUPAC3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C23H24F2N4O4/c24-21(25)15-4-3-5-16(12-15)22(32)27-23-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(23)8-1-2-10-30/h3-7,12-13,21,30H,1-2,8-11,14H2,(H,26,27,32)
InChIKeyRDUKGLKBJUGFLW-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.36
Rot. Bonds8

About 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688436) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688436
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C23H24F2N4O4/c24-21(25)15-4-3-5-16(12-15)22(32)27-23-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(23)8-1-2-10-30/h3-7,12-13,21,30H,1-2,8-11,14H2,(H,26,27,32)
InChIKeyRDUKGLKBJUGFLW-UHFFFAOYSA-N
XLogP3.36
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688436) is 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is RDUKGLKBJUGFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c24-21(25)15-4-3-5-16(12-15)22(32)27-23-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(23)8-1-2-10-30/h3-7,12-13,21,30H,1-2,8-11,14H2,(H,26,27,32).
What are the key properties of 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 458.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).