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

C28H33F3N2O3 — CID 163322233

IUPAC1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33F3N2O3/c1-6-7-8-13-36-23-16-19-18(26(2,3)11-12-27(19,4)5)15-22(23)33-21-10-9-17(24(34)35)14-20(21)32-25(33)28(29,30)31/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,34,35)
InChIKeyPFGPMEOWAJKLPV-UHFFFAOYSA-N
MW502.58 g/mol
LogP7.66
Rot. Bonds7

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

1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (PubChem CID 163322233) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
PubChem CID163322233
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33F3N2O3/c1-6-7-8-13-36-23-16-19-18(26(2,3)11-12-27(19,4)5)15-22(23)33-21-10-9-17(24(34)35)14-20(21)32-25(33)28(29,30)31/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,34,35)
InChIKeyPFGPMEOWAJKLPV-UHFFFAOYSA-N
XLogP7.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Naperiglipron
CID 155433819
1-[3-(2-Ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 155294513
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
2-[4-(2-Biphenyl-2-yl-ethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10229601
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544

Frequently Asked Questions

What is the IUPAC name of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (CID 163322233) is 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is CCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The InChIKey is PFGPMEOWAJKLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-6-7-8-13-36-23-16-19-18(26(2,3)11-12-27(19,4)5)15-22(23)33-21-10-9-17(24(34)35)14-20(21)32-25(33)28(29,30)31/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,34,35).
What are the key properties of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid has a molecular weight of 502.58 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163322233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).