[(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C28H26F3N3O3 — CID 67129070

IUPAC[(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1c2ccc(NCc3cccc(-n4c(C)nc5cc(C(F)(F)F)ccc54)c3C)cc2OC1C
InChIInChI=1S/C28H26F3N3O3/c1-15-19(14-32-21-9-10-22-26(13-21)36-16(2)27(22)37-18(4)35)6-5-7-24(15)34-17(3)33-23-12-20(28(29,30)31)8-11-25(23)34/h5-13,16,27,32H,14H2,1-4H3/t16?,27-/m1/s1
InChIKeyOSAQTBUMYYHDOG-GDALGIGOSA-N
MW509.53 g/mol
LogP6.66
Rot. Bonds5

About [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129070) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129070
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name[(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1c2ccc(NCc3cccc(-n4c(C)nc5cc(C(F)(F)F)ccc54)c3C)cc2OC1C
InChIInChI=1S/C28H26F3N3O3/c1-15-19(14-32-21-9-10-22-26(13-21)36-16(2)27(22)37-18(4)35)6-5-7-24(15)34-17(3)33-23-12-20(28(29,30)31)8-11-25(23)34/h5-13,16,27,32H,14H2,1-4H3/t16?,27-/m1/s1
InChIKeyOSAQTBUMYYHDOG-GDALGIGOSA-N
XLogP6.66
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129070) is [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CC(=O)O[C@H]1c2ccc(NCc3cccc(-n4c(C)nc5cc(C(F)(F)F)ccc54)c3C)cc2OC1C.
What is the InChIKey of [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is OSAQTBUMYYHDOG-GDALGIGOSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-15-19(14-32-21-9-10-22-26(13-21)36-16(2)27(22)37-18(4)35)6-5-7-24(15)34-17(3)33-23-12-20(28(29,30)31)8-11-25(23)34/h5-13,16,27,32H,14H2,1-4H3/t16?,27-/m1/s1.
What are the key properties of [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 509.53 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methyl-6-[[2-methyl-3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).