[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C23H20F4N6O2 — CID 118128036

IUPAC[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1F
InChIInChI=1S/C23H20F4N6O2/c1-22(21-30-14-5-4-13(23(25,26)27)12-15(14)31-21)8-3-11-32(22)20(34)18-16(33-28-9-10-29-33)6-7-17(35-2)19(18)24/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyLPIQKQFKMBNGRD-QFIPXVFZSA-N
MW488.45 g/mol
LogP4.46
Rot. Bonds4

About [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118128036) has the molecular formula C23H20F4N6O2 and a molecular weight of 488.45 g/mol. Its IUPAC name is [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118128036
Molecular FormulaC23H20F4N6O2
Molecular Weight488.45 g/mol
Exact Mass488.16
IUPAC Name[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1F
InChIInChI=1S/C23H20F4N6O2/c1-22(21-30-14-5-4-13(23(25,26)27)12-15(14)31-21)8-3-11-32(22)20(34)18-16(33-28-9-10-29-33)6-7-17(35-2)19(18)24/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyLPIQKQFKMBNGRD-QFIPXVFZSA-N
XLogP4.46
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone
CID 118127229
[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127033
[2-(2-fluorophenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127585
[2-(3-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 72695202
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127043
[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127299
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone
CID 118128179
[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
CID 118127025
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127256
2-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 106827844
[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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1F.
What is the InChIKey of [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is LPIQKQFKMBNGRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F4N6O2/c1-22(21-30-14-5-4-13(23(25,26)27)12-15(14)31-21)8-3-11-32(22)20(34)18-16(33-28-9-10-29-33)6-7-17(35-2)19(18)24/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 488.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).