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

C23H23F3N4O4 — CID 126688390

IUPACN-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O4/c24-23(25,26)16-5-3-4-15(12-16)21(33)28-22-27-18-13-17(29-9-11-34-14-20(29)32)6-7-19(18)30(22)8-1-2-10-31/h3-7,12-13,31H,1-2,8-11,14H2,(H,27,28,33)
InChIKeyUNZZLQYVFRWZQW-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.44
Rot. Bonds7

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

N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688390) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688390
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC NameN-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O4/c24-23(25,26)16-5-3-4-15(12-16)21(33)28-22-27-18-13-17(29-9-11-34-14-20(29)32)6-7-19(18)30(22)8-1-2-10-31/h3-7,12-13,31H,1-2,8-11,14H2,(H,27,28,33)
InChIKeyUNZZLQYVFRWZQW-UHFFFAOYSA-N
XLogP3.44
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.44
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 N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688390) is N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is UNZZLQYVFRWZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c24-23(25,26)16-5-3-4-15(12-16)21(33)28-22-27-18-13-17(29-9-11-34-14-20(29)32)6-7-19(18)30(22)8-1-2-10-31/h3-7,12-13,31H,1-2,8-11,14H2,(H,27,28,33).
What are the key properties of N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 476.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).