3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid

C22H19F3N4O5 — CID 126688484

IUPAC3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C22H19F3N4O5/c23-22(24,25)14-3-1-2-13(10-14)20(33)27-21-26-16-11-15(28-8-9-34-12-18(28)30)4-5-17(16)29(21)7-6-19(31)32/h1-5,10-11H,6-9,12H2,(H,31,32)(H,26,27,33)
InChIKeyXGRVCUWHOFOWKB-UHFFFAOYSA-N
MW476.41 g/mol
LogP3.15
Rot. Bonds6

About 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid

3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid (PubChem CID 126688484) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid
PubChem CID126688484
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C22H19F3N4O5/c23-22(24,25)14-3-1-2-13(10-14)20(33)27-21-26-16-11-15(28-8-9-34-12-18(28)30)4-5-17(16)29(21)7-6-19(31)32/h1-5,10-11H,6-9,12H2,(H,31,32)(H,26,27,33)
InChIKeyXGRVCUWHOFOWKB-UHFFFAOYSA-N
XLogP3.15
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
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-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid (CID 126688484) is 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid?
The InChIKey is XGRVCUWHOFOWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c23-22(24,25)14-3-1-2-13(10-14)20(33)27-21-26-16-11-15(28-8-9-34-12-18(28)30)4-5-17(16)29(21)7-6-19(31)32/h1-5,10-11H,6-9,12H2,(H,31,32)(H,26,27,33).
What are the key properties of 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid?
3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid has a molecular weight of 476.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 126688484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).