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

C23H22F4N4O3 — CID 126688246

IUPACN-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(F)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H22F4N4O3/c1-22(2,24)13-31-18-8-7-16(30-9-4-10-34-21(30)33)12-17(18)28-20(31)29-19(32)14-5-3-6-15(11-14)23(25,26)27/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,28,29,32)
InChIKeyLHPROPHGWMRTIM-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.40
Rot. Bonds5

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

N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688246) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688246
Molecular FormulaC23H22F4N4O3
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC NameN-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(F)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H22F4N4O3/c1-22(2,24)13-31-18-8-7-16(30-9-4-10-34-21(30)33)12-17(18)28-20(31)29-19(32)14-5-3-6-15(11-14)23(25,26)27/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,28,29,32)
InChIKeyLHPROPHGWMRTIM-UHFFFAOYSA-N
XLogP5.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688246) is N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC(C)(F)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is LHPROPHGWMRTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3/c1-22(2,24)13-31-18-8-7-16(30-9-4-10-34-21(30)33)12-17(18)28-20(31)29-19(32)14-5-3-6-15(11-14)23(25,26)27/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,28,29,32).
What are the key properties of N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).