2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid

C26H30F3N3O4 — CID 118310598

IUPAC2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-24(2)12-17(13-25(3,4)15-24)32-21-10-9-19(35-14-22(33)34)11-20(21)31-23(32)30-16-5-7-18(8-6-16)36-26(27,28)29/h5-11,17H,12-15H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyMHYIVXYCVBPRHQ-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.92
Rot. Bonds7

About 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid

2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid (PubChem CID 118310598) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
PubChem CID118310598
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-24(2)12-17(13-25(3,4)15-24)32-21-10-9-19(35-14-22(33)34)11-20(21)31-23(32)30-16-5-7-18(8-6-16)36-26(27,28)29/h5-11,17H,12-15H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyMHYIVXYCVBPRHQ-UHFFFAOYSA-N
XLogP6.92
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
CID 118310315
1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea
CID 118318539
N,N-dimethyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310768
methyl 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310284
methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
CID 118318726
[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]methanol
CID 130363930
2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 123809386
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
2-[2-(4-cyanoanilino)-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
CID 139419409
2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
CID 118310354
N-(3-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetamide
CID 130203417

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid (CID 118310598) is 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid is CC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid?
The InChIKey is MHYIVXYCVBPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-24(2)12-17(13-25(3,4)15-24)32-21-10-9-19(35-14-22(33)34)11-20(21)31-23(32)30-16-5-7-18(8-6-16)36-26(27,28)29/h5-11,17H,12-15H2,1-4H3,(H,30,31)(H,33,34).
What are the key properties of 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid?
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid has a molecular weight of 505.54 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid is sourced from PubChem (CID 118310598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).