2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

C24H27F2N3O3 — CID 118310469

IUPAC2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CC(n2c(Nc3ccc(OC(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H27F2N3O3/c1-14-10-17(13-24(2,3)12-14)29-20-9-4-15(21(30)31)11-19(20)28-23(29)27-16-5-7-18(8-6-16)32-22(25)26/h4-9,11,14,17,22H,10,12-13H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyIYOHUGNSEBHVSY-UHFFFAOYSA-N
MW443.49 g/mol
LogP6.47
Rot. Bonds6

About 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 118310469) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID118310469
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CC(n2c(Nc3ccc(OC(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H27F2N3O3/c1-14-10-17(13-24(2,3)12-14)29-20-9-4-15(21(30)31)11-19(20)28-23(29)27-16-5-7-18(8-6-16)32-22(25)26/h4-9,11,14,17,22H,10,12-13H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyIYOHUGNSEBHVSY-UHFFFAOYSA-N
XLogP6.47
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(difluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446836
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-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 123567017
(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 162596241
2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
CID 118310648
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137440252
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid
CID 118311126
methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 118318425
N-[2-chloro-5-(difluoromethoxy)phenyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 130203447

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (CID 118310469) is 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is CC1CC(n2c(Nc3ccc(OC(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is IYOHUGNSEBHVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-14-10-17(13-24(2,3)12-14)29-20-9-4-15(21(30)31)11-19(20)28-23(29)27-16-5-7-18(8-6-16)32-22(25)26/h4-9,11,14,17,22H,10,12-13H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 443.49 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118310469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).