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3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide

C23H24F2N4O4 — CID 126688543

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
SMILESCC(CCO)n1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H24F2N4O4/c1-14(8-10-30)29-19-7-6-17(28-9-3-11-33-23(28)32)13-18(19)26-22(29)27-21(31)16-5-2-4-15(12-16)20(24)25/h2,4-7,12-14,20,30H,3,8-11H2,1H3,(H,26,27,31)
InChIKeyNVMASMAHHCGPAJ-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.52
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688543) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
PubChem CID126688543
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
SMILESCC(CCO)n1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H24F2N4O4/c1-14(8-10-30)29-19-7-6-17(28-9-3-11-33-23(28)32)13-18(19)26-22(29)27-21(31)16-5-2-4-15(12-16)20(24)25/h2,4-7,12-14,20,30H,3,8-11H2,1H3,(H,26,27,31)
InChIKeyNVMASMAHHCGPAJ-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide (CID 126688543) is 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide is CC(CCO)n1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The InChIKey is NVMASMAHHCGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-14(8-10-30)29-19-7-6-17(28-9-3-11-33-23(28)32)13-18(19)26-22(29)27-21(31)16-5-2-4-15(12-16)20(24)25/h2,4-7,12-14,20,30H,3,8-11H2,1H3,(H,26,27,31).
What are the key properties of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide has a molecular weight of 458.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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