1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

C24H25F3N2O2 — CID 71584655

IUPAC1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H25F3N2O2/c1-13-10-15-16(23(4,5)9-8-22(15,2)3)12-19(13)29-18-7-6-14(20(30)31)11-17(18)28-21(29)24(25,26)27/h6-7,10-12H,8-9H2,1-5H3,(H,30,31)
InChIKeyGBMUQLAGEWYKTJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP6.40
Rot. Bonds2

About 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (PubChem CID 71584655) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
PubChem CID71584655
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H25F3N2O2/c1-13-10-15-16(23(4,5)9-8-22(15,2)3)12-19(13)29-18-7-6-14(20(30)31)11-17(18)28-21(29)24(25,26)27/h6-7,10-12H,8-9H2,1-5H3,(H,30,31)
InChIKeyGBMUQLAGEWYKTJ-UHFFFAOYSA-N
XLogP6.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (CID 71584655) is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The InChIKey is GBMUQLAGEWYKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c1-13-10-15-16(23(4,5)9-8-22(15,2)3)12-19(13)29-18-7-6-14(20(30)31)11-17(18)28-21(29)24(25,26)27/h6-7,10-12H,8-9H2,1-5H3,(H,30,31).
What are the key properties of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 71584655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).