N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C23H21F3N4O4 — CID 126688240

IUPACN-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1COC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)16-4-1-3-15(9-16)20(31)28-21-27-18-10-17(29-7-2-8-34-22(29)32)5-6-19(18)30(21)11-14-12-33-13-14/h1,3-6,9-10,14H,2,7-8,11-13H2,(H,27,28,31)
InChIKeyRSVFFIZZOLUAHI-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.30
Rot. Bonds5

About N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688240) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688240
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC NameN-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1COC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)16-4-1-3-15(9-16)20(31)28-21-27-18-10-17(29-7-2-8-34-22(29)32)5-6-19(18)30(21)11-14-12-33-13-14/h1,3-6,9-10,14H,2,7-8,11-13H2,(H,27,28,31)
InChIKeyRSVFFIZZOLUAHI-UHFFFAOYSA-N
XLogP4.30
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688240) is N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1COC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is RSVFFIZZOLUAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c24-23(25,26)16-4-1-3-15(9-16)20(31)28-21-27-18-10-17(29-7-2-8-34-22(29)32)5-6-19(18)30(21)11-14-12-33-13-14/h1,3-6,9-10,14H,2,7-8,11-13H2,(H,27,28,31).
What are the key properties of N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 474.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxetan-3-ylmethyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).