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

C25H24F3N5O2 — CID 167550789

IUPAC1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone
SMILESCc1oncc1C(=O)Cc1ccc2nc(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H24F3N5O2/c1-15-20(14-29-35-15)23(34)10-16-3-4-21-22(9-16)31-24(30-21)17-11-18(25(26,27)28)13-19(12-17)33-7-5-32(2)6-8-33/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,30,31)
InChIKeyGQLDHQFMRRUTKB-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.72
Rot. Bonds5

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

1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone (PubChem CID 167550789) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone
PubChem CID167550789
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone
SMILESCc1oncc1C(=O)Cc1ccc2nc(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H24F3N5O2/c1-15-20(14-29-35-15)23(34)10-16-3-4-21-22(9-16)31-24(30-21)17-11-18(25(26,27)28)13-19(12-17)33-7-5-32(2)6-8-33/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,30,31)
InChIKeyGQLDHQFMRRUTKB-UHFFFAOYSA-N
XLogP4.72
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
CID 167554577
2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
CID 167668970
5-methyl-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-3H-1,2-oxazole
CID 150022821
N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 159557536
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone
CID 154688989
2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 149226429
N-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 152659989
1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone
CID 58367029
2-[2-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 157065590
2-(3,5-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455089
2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135876003
1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688968

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone?
The IUPAC name of 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) is 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone.
What is the SMILES notation for 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone?
The canonical SMILES for 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone is Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone?
The InChIKey is GQLDHQFMRRUTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-15-20(14-29-35-15)23(34)10-16-3-4-21-22(9-16)31-24(30-21)17-11-18(25(26,27)28)13-19(12-17)33-7-5-32(2)6-8-33/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,30,31).
What are the key properties of 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone?
1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone has a molecular weight of 483.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone is sourced from PubChem (CID 167550789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).