[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C28H26F3N3O2 — CID 118127339

IUPAC[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C28H26F3N3O2/c1-17-8-10-21(18-6-4-7-20(15-18)36-3)22(14-17)25(35)34-13-5-12-27(34,2)26-32-23-11-9-19(28(29,30)31)16-24(23)33-26/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,32,33)/t27-/m0/s1
InChIKeyXVXMMOHUGOMVSX-MHZLTWQESA-N
MW493.53 g/mol
LogP6.72
Rot. Bonds4

About [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127339) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127339
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C28H26F3N3O2/c1-17-8-10-21(18-6-4-7-20(15-18)36-3)22(14-17)25(35)34-13-5-12-27(34,2)26-32-23-11-9-19(28(29,30)31)16-24(23)33-26/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,32,33)/t27-/m0/s1
InChIKeyXVXMMOHUGOMVSX-MHZLTWQESA-N
XLogP6.72
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127339) is [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is XVXMMOHUGOMVSX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-17-8-10-21(18-6-4-7-20(15-18)36-3)22(14-17)25(35)34-13-5-12-27(34,2)26-32-23-11-9-19(28(29,30)31)16-24(23)33-26/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,32,33)/t27-/m0/s1.
What are the key properties of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 493.53 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).