2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid

C26H30F3N3O4 — CID 118314752

IUPAC2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid
SMILESCOc1cc2c(cc1CC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-15-9-18(14-25(2,3)13-15)32-21-12-22(35-4)16(11-23(33)34)10-20(21)31-24(32)30-17-5-7-19(8-6-17)36-26(27,28)29/h5-8,10,12,15,18H,9,11,13-14H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyXFHJFTNABYBOGI-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.70
Rot. Bonds7

About 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid

2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid (PubChem CID 118314752) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid
PubChem CID118314752
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid
SMILESCOc1cc2c(cc1CC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-15-9-18(14-25(2,3)13-15)32-21-12-22(35-4)16(11-23(33)34)10-20(21)31-24(32)30-17-5-7-19(8-6-17)36-26(27,28)29/h5-8,10,12,15,18H,9,11,13-14H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyXFHJFTNABYBOGI-UHFFFAOYSA-N
XLogP6.70
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 ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44577817
CID 44577817
CID 118310293
CID 118310293
CID 118310540
CID 118310540
CID 56839530
CID 56839530
CID 25165270
CID 25165270
CID 25164462
CID 25164462
CID 49797614
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CID 118733060

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid (CID 118314752) is 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid is COc1cc2c(cc1CC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)(C)C1.
What is the InChIKey of 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The InChIKey is XFHJFTNABYBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-15-9-18(14-25(2,3)13-15)32-21-12-22(35-4)16(11-23(33)34)10-20(21)31-24(32)30-17-5-7-19(8-6-17)36-26(27,28)29/h5-8,10,12,15,18H,9,11,13-14H2,1-4H3,(H,30,31)(H,33,34).
What are the key properties of 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid has a molecular weight of 505.54 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 118314752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).