3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C23H24F2N4O4 — CID 126688288

IUPAC3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1
InChIInChI=1S/C23H24F2N4O4/c1-23(24,25)16-5-2-4-15(12-16)21(32)27-22-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(22)8-3-10-30/h2,4-7,12-13,30H,3,8-11,14H2,1H3,(H,26,27,32)
InChIKeyJLRYBLIFCYWJCB-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.15
Rot. Bonds7

About 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688288) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688288
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1
InChIInChI=1S/C23H24F2N4O4/c1-23(24,25)16-5-2-4-15(12-16)21(32)27-22-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(22)8-3-10-30/h2,4-7,12-13,30H,3,8-11,14H2,1H3,(H,26,27,32)
InChIKeyJLRYBLIFCYWJCB-UHFFFAOYSA-N
XLogP3.15
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688288) is 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is CC(F)(F)c1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is JLRYBLIFCYWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-23(24,25)16-5-2-4-15(12-16)21(32)27-22-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(22)8-3-10-30/h2,4-7,12-13,30H,3,8-11,14H2,1H3,(H,26,27,32).
What are the key properties of 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 458.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).