4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one

C26H23F4N3O2 — CID 170339092

IUPAC4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one
SMILESCC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C(C)c1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O2/c1-16(34)3-4-18-5-14-24-23(15-18)32-25(33(24)17(2)19-6-8-20(27)9-7-19)31-21-10-12-22(13-11-21)35-26(28,29)30/h5-15,17H,3-4H2,1-2H3,(H,31,32)
InChIKeyPUOHIUAMRCQNQF-UHFFFAOYSA-N
MW485.48 g/mol
LogP6.95
Rot. Bonds8

About 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one

4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one (PubChem CID 170339092) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one
PubChem CID170339092
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Name4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one
SMILESCC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C(C)c1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O2/c1-16(34)3-4-18-5-14-24-23(15-18)32-25(33(24)17(2)19-6-8-20(27)9-7-19)31-21-10-12-22(13-11-21)35-26(28,29)30/h5-15,17H,3-4H2,1-2H3,(H,31,32)
InChIKeyPUOHIUAMRCQNQF-UHFFFAOYSA-N
XLogP6.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 138488133
3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573835
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
CID 155290410
3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 135260375
N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide;N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
CID 158404138
ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate
CID 167222955
3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573836
3-[1-[(1R)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573837
2-methyl-4-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-ol
CID 162568893
methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
CID 162570144
1,6-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 144901775
2-[4-(3-oxobutyl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7643070

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one?
The IUPAC name of 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one (CID 170339092) is 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one?
The canonical SMILES for 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one is CC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C(C)c1ccc(F)cc1.
What is the InChIKey of 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one?
The InChIKey is PUOHIUAMRCQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O2/c1-16(34)3-4-18-5-14-24-23(15-18)32-25(33(24)17(2)19-6-8-20(27)9-7-19)31-21-10-12-22(13-11-21)35-26(28,29)30/h5-15,17H,3-4H2,1-2H3,(H,31,32).
What are the key properties of 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one?
4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one has a molecular weight of 485.48 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one is sourced from PubChem (CID 170339092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).