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

C22H23FN4O4 — CID 126688297

IUPAC3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(CF)c1
InChIInChI=1S/C22H23FN4O4/c23-13-15-3-1-4-16(11-15)21(30)25-22-24-18-12-17(26-8-10-31-14-20(26)29)5-6-19(18)27(22)7-2-9-28/h1,3-6,11-12,28H,2,7-10,13-14H2,(H,24,25,30)
InChIKeyPAHHSKVMBUTAIM-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.50
Rot. Bonds7

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

3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688297) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688297
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(CF)c1
InChIInChI=1S/C22H23FN4O4/c23-13-15-3-1-4-16(11-15)21(30)25-22-24-18-12-17(26-8-10-31-14-20(26)29)5-6-19(18)27(22)7-2-9-28/h1,3-6,11-12,28H,2,7-10,13-14H2,(H,24,25,30)
InChIKeyPAHHSKVMBUTAIM-UHFFFAOYSA-N
XLogP2.50
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688297) is 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(CF)c1.
What is the InChIKey of 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is PAHHSKVMBUTAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c23-13-15-3-1-4-16(11-15)21(30)25-22-24-18-12-17(26-8-10-31-14-20(26)29)5-6-19(18)27(22)7-2-9-28/h1,3-6,11-12,28H,2,7-10,13-14H2,(H,24,25,30).
What are the key properties of 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 426.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).