1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone

C26H26F3N5O — CID 154688989

IUPAC1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N5O/c1-15-22(16(2)35)23(17-4-6-18(7-5-17)26(27,28)29)24(30-15)25-31-20-9-8-19(14-21(20)32-25)34-12-10-33(3)11-13-34/h4-9,14,30H,10-13H2,1-3H3,(H,31,32)
InChIKeyLMNCIZNYGNXUGY-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.51
Rot. Bonds4

About 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone

1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154688989) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone
PubChem CID154688989
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N5O/c1-15-22(16(2)35)23(17-4-6-18(7-5-17)26(27,28)29)24(30-15)25-31-20-9-8-19(14-21(20)32-25)34-12-10-33(3)11-13-34/h4-9,14,30H,10-13H2,1-3H3,(H,31,32)
InChIKeyLMNCIZNYGNXUGY-UHFFFAOYSA-N
XLogP5.51
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688968
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone
CID 154688882
1-[4-(3-fluorophenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688883
1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688950
N-[3-[4-acetyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]acetamide
CID 154688973
1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone
CID 156784656
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole
CID 150022821
1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone
CID 167550789
7-hydroxy-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-thieno[3,2-b]pyridin-5-one
CID 137131972
N-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-indazol-7-yl]benzamide
CID 135820165

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone (CID 154688989) is 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is LMNCIZNYGNXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-15-22(16(2)35)23(17-4-6-18(7-5-17)26(27,28)29)24(30-15)25-31-20-9-8-19(14-21(20)32-25)34-12-10-33(3)11-13-34/h4-9,14,30H,10-13H2,1-3H3,(H,31,32).
What are the key properties of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone?
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 481.52 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).