[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone

C24H23F3N6O4 — CID 118127229

IUPAC[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc2nc(C3(C)CCCN3C(=O)c3cc(OC(F)(F)F)ccc3-n3nccn3)[nH]c2cc1OC
InChIInChI=1S/C24H23F3N6O4/c1-23(22-30-16-12-19(35-2)20(36-3)13-17(16)31-22)7-4-10-32(23)21(34)15-11-14(37-24(25,26)27)5-6-18(15)33-28-8-9-29-33/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31)
InChIKeyCLDLFXTZTBSGMD-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.21
Rot. Bonds6

About [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone

[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone (PubChem CID 118127229) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone
PubChem CID118127229
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Name[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc2nc(C3(C)CCCN3C(=O)c3cc(OC(F)(F)F)ccc3-n3nccn3)[nH]c2cc1OC
InChIInChI=1S/C24H23F3N6O4/c1-23(22-30-16-12-19(35-2)20(36-3)13-17(16)31-22)7-4-10-32(23)21(34)15-11-14(37-24(25,26)27)5-6-18(15)33-28-8-9-29-33/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31)
InChIKeyCLDLFXTZTBSGMD-UHFFFAOYSA-N
XLogP4.21
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127299
[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
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127043
3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile
CID 118127712
[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
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127256
[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127033
[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
CID 118127074
[2-(5-chloro-1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118128239
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate
CID 170190296
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone (CID 118127229) is [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone is COc1cc2nc(C3(C)CCCN3C(=O)c3cc(OC(F)(F)F)ccc3-n3nccn3)[nH]c2cc1OC.
What is the InChIKey of [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
The InChIKey is CLDLFXTZTBSGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c1-23(22-30-16-12-19(35-2)20(36-3)13-17(16)31-22)7-4-10-32(23)21(34)15-11-14(37-24(25,26)27)5-6-18(15)33-28-8-9-29-33/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31).
What are the key properties of [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone?
[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone has a molecular weight of 516.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 118127229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).