2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane

C27H34F3N3O4 — CID 145203026

IUPAC2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane
SMILESCCC.COc1cc2c(cc1CC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)C1
InChIInChI=1S/C24H26F3N3O4.C3H8/c1-14-4-3-5-17(10-14)30-20-13-21(33-2)15(12-22(31)32)11-19(20)29-23(30)28-16-6-8-18(9-7-16)34-24(25,26)27;1-3-2/h6-9,11,13-14,17H,3-5,10,12H2,1-2H3,(H,28,29)(H,31,32);3H2,1-2H3
InChIKeyBCNWPXXLILXBDL-UHFFFAOYSA-N
MW521.58 g/mol
LogP7.48
Rot. Bonds7

About 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane

2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane (PubChem CID 145203026) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane.

Molecular Properties

Compound Name2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane
PubChem CID145203026
Molecular FormulaC27H34F3N3O4
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Name2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane
SMILESCCC.COc1cc2c(cc1CC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)C1
InChIInChI=1S/C24H26F3N3O4.C3H8/c1-14-4-3-5-17(10-14)30-20-13-21(33-2)15(12-22(31)32)11-19(20)29-23(30)28-16-6-8-18(9-7-16)34-24(25,26)27;1-3-2/h6-9,11,13-14,17H,3-5,10,12H2,1-2H3,(H,28,29)(H,31,32);3H2,1-2H3
InChIKeyBCNWPXXLILXBDL-UHFFFAOYSA-N
XLogP7.48
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane with MolForge

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Related Compounds

6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 138488128
1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
CID 118311083
methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310275
methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310546
methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 118318671
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]propanoic acid
CID 118310295
3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066509
methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
CID 145203034
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
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
6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
CID 138488767

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane?
The IUPAC name of 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane (CID 145203026) is 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane.
What is the SMILES notation for 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane?
The canonical SMILES for 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane is CCC.COc1cc2c(cc1CC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)C1.
What is the InChIKey of 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane?
The InChIKey is BCNWPXXLILXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4.C3H8/c1-14-4-3-5-17(10-14)30-20-13-21(33-2)15(12-22(31)32)11-19(20)29-23(30)28-16-6-8-18(9-7-16)34-24(25,26)27;1-3-2/h6-9,11,13-14,17H,3-5,10,12H2,1-2H3,(H,28,29)(H,31,32);3H2,1-2H3.
What are the key properties of 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane?
2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane has a molecular weight of 521.58 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane is sourced from PubChem (CID 145203026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).