N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C23H23F3N4O5 — CID 126688275

IUPACN-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1N1CCCOC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO
InChIInChI=1S/C23H23F3N4O5/c1-34-19-13-17-16(12-18(19)30-8-4-10-35-22(30)33)27-21(29(17)7-3-9-31)28-20(32)14-5-2-6-15(11-14)23(24,25)26/h2,5-6,11-13,31H,3-4,7-10H2,1H3,(H,27,28,32)/i1D3
InChIKeyNWJJXWCZSZMWDB-FIBGUPNXSA-N
MW495.47 g/mol
LogP4.05
Rot. Bonds8

About N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688275) has the molecular formula C23H23F3N4O5 and a molecular weight of 495.47 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688275
Molecular FormulaC23H23F3N4O5
Molecular Weight495.47 g/mol
Exact Mass495.18
IUPAC NameN-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1N1CCCOC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO
InChIInChI=1S/C23H23F3N4O5/c1-34-19-13-17-16(12-18(19)30-8-4-10-35-22(30)33)27-21(29(17)7-3-9-31)28-20(32)14-5-2-6-15(11-14)23(24,25)26/h2,5-6,11-13,31H,3-4,7-10H2,1H3,(H,27,28,32)/i1D3
InChIKeyNWJJXWCZSZMWDB-FIBGUPNXSA-N
XLogP4.05
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688275) is N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is [2H]C([2H])([2H])Oc1cc2c(cc1N1CCCOC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO.
What is the InChIKey of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is NWJJXWCZSZMWDB-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c1-34-19-13-17-16(12-18(19)30-8-4-10-35-22(30)33)27-21(29(17)7-3-9-31)28-20(32)14-5-2-6-15(11-14)23(24,25)26/h2,5-6,11-13,31H,3-4,7-10H2,1H3,(H,27,28,32)/i1D3.
What are the key properties of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 495.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).