ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one

C33H41F3N4O — CID 177054832

IUPACethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC.CCCC(=O)c1cccc(C(F)(F)F)c1.Cc1nc2cc(CN3CCN(C)CC3)ccc2n1-c1ccccc1
InChIInChI=1S/C20H24N4.C11H11F3O.C2H6/c1-16-21-19-14-17(15-23-12-10-22(2)11-13-23)8-9-20(19)24(16)18-6-4-3-5-7-18;1-2-4-10(15)8-5-3-6-9(7-8)11(12,13)14;1-2/h3-9,14H,10-13,15H2,1-2H3;3,5-7H,2,4H2,1H3;1-2H3
InChIKeyLQYFLSJFPOGNSI-UHFFFAOYSA-N
MW566.71 g/mol
LogP7.80
Rot. Bonds6

About ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one

ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 177054832) has the molecular formula C33H41F3N4O and a molecular weight of 566.71 g/mol. Its IUPAC name is ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID177054832
Molecular FormulaC33H41F3N4O
Molecular Weight566.71 g/mol
Exact Mass566.32
IUPAC Nameethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC.CCCC(=O)c1cccc(C(F)(F)F)c1.Cc1nc2cc(CN3CCN(C)CC3)ccc2n1-c1ccccc1
InChIInChI=1S/C20H24N4.C11H11F3O.C2H6/c1-16-21-19-14-17(15-23-12-10-22(2)11-13-23)8-9-20(19)24(16)18-6-4-3-5-7-18;1-2-4-10(15)8-5-3-6-9(7-8)11(12,13)14;1-2/h3-9,14H,10-13,15H2,1-2H3;3,5-7H,2,4H2,1H3;1-2H3
InChIKeyLQYFLSJFPOGNSI-UHFFFAOYSA-N
XLogP7.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
1-Phenylbenzimidazole deriv. 72
CID 5328471
(1-methyl-1H-benzimidazol-2-yl)(phenyl)methanone
CID 677925
[1-(3-Methylphenyl)benzimidazol-5-yl]-(3-phenylpiperidin-1-yl)methanone
CID 71307812
[2-Amino-1-(Piperidin-4-Ylmethyl)-1h-Benzimidazol-6-Yl](Phenyl)methanone
CID 56835765
Quinoline derivative 9
CID 89554776
2-[2-(5-Methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 155545457
4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 164622937
2-(2-Methylbenzimidazol-1-yl)-1-phenylethanone
CID 417677
1-[4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]phenyl]ethanone
CID 2085389
[4-(1-Methyl-1H-benzoimidazol-2-yl)-piperazin-1-yl]-p-tolyl-methanone
CID 24761108
3-(2-Biphenyl-4-yl-2-oxo-ethyl)-3H-benzoimidazole-5-carboxamidine
CID 9906596

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one (CID 177054832) is ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one is CC.CCCC(=O)c1cccc(C(F)(F)F)c1.Cc1nc2cc(CN3CCN(C)CC3)ccc2n1-c1ccccc1.
What is the InChIKey of ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is LQYFLSJFPOGNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4.C11H11F3O.C2H6/c1-16-21-19-14-17(15-23-12-10-22(2)11-13-23)8-9-20(19)24(16)18-6-4-3-5-7-18;1-2-4-10(15)8-5-3-6-9(7-8)11(12,13)14;1-2/h3-9,14H,10-13,15H2,1-2H3;3,5-7H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one?
ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 566.71 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 177054832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).