[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C28H26F3N3O2 — CID 118127033

IUPAC[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C28H26F3N3O2/c1-17-5-11-21(18-6-9-20(36-3)10-7-18)22(15-17)25(35)34-14-4-13-27(34,2)26-32-23-12-8-19(28(29,30)31)16-24(23)33-26/h5-12,15-16H,4,13-14H2,1-3H3,(H,32,33)
InChIKeyBHKMJDJGCMWMET-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.72
Rot. Bonds4

About [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127033) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127033
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C28H26F3N3O2/c1-17-5-11-21(18-6-9-20(36-3)10-7-18)22(15-17)25(35)34-14-4-13-27(34,2)26-32-23-12-8-19(28(29,30)31)16-24(23)33-26/h5-12,15-16H,4,13-14H2,1-3H3,(H,32,33)
InChIKeyBHKMJDJGCMWMET-UHFFFAOYSA-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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Related Compounds

[2-(3-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 72695202
[2-(2-fluorophenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127585
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
CID 118127521
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
CID 72695394
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone
CID 72695098
[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118128036
[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone
CID 118127044
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile
CID 118127712
[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127299
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127853
[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone
CID 118127942

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127033) is [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is COc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is BHKMJDJGCMWMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-17-5-11-21(18-6-9-20(36-3)10-7-18)22(15-17)25(35)34-14-4-13-27(34,2)26-32-23-12-8-19(28(29,30)31)16-24(23)33-26/h5-12,15-16H,4,13-14H2,1-3H3,(H,32,33).
What are the key properties of [2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-(4-methoxyphenyl)-5-methylphenyl]-[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-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).