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

C23H22F4N4O4 — CID 126688575

IUPACN-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(F)(CO)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H22F4N4O4/c1-22(24,13-32)12-31-18-7-6-16(30-8-3-9-35-21(30)34)11-17(18)28-20(31)29-19(33)14-4-2-5-15(10-14)23(25,26)27/h2,4-7,10-11,32H,3,8-9,12-13H2,1H3,(H,28,29,33)
InChIKeyWSJMPTKEVCRNPX-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.37
Rot. Bonds6

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

N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688575) has the molecular formula C23H22F4N4O4 and a molecular weight of 494.45 g/mol. Its IUPAC name is N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688575
Molecular FormulaC23H22F4N4O4
Molecular Weight494.45 g/mol
Exact Mass494.16
IUPAC NameN-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(F)(CO)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C23H22F4N4O4/c1-22(24,13-32)12-31-18-7-6-16(30-8-3-9-35-21(30)34)11-17(18)28-20(31)29-19(33)14-4-2-5-15(10-14)23(25,26)27/h2,4-7,10-11,32H,3,8-9,12-13H2,1H3,(H,28,29,33)
InChIKeyWSJMPTKEVCRNPX-UHFFFAOYSA-N
XLogP4.37
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688575) is N-[1-(2-fluoro-3-hydroxy-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-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC(F)(CO)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WSJMPTKEVCRNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4/c1-22(24,13-32)12-31-18-7-6-16(30-8-3-9-35-21(30)34)11-17(18)28-20(31)29-19(33)14-4-2-5-15(10-14)23(25,26)27/h2,4-7,10-11,32H,3,8-9,12-13H2,1H3,(H,28,29,33).
What are the key properties of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).