1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

C33H39F3N2O3 — CID 75593404

IUPAC1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-n3c(C(F)(F)F)nc4cc(C(=O)O)ccc43)c(OC3CCCC4CCCCC43)cc21
InChIInChI=1S/C33H39F3N2O3/c1-31(2)14-15-32(3,4)23-18-28(41-27-11-7-9-19-8-5-6-10-21(19)27)26(17-22(23)31)38-25-13-12-20(29(39)40)16-24(25)37-30(38)33(34,35)36/h12-13,16-19,21,27H,5-11,14-15H2,1-4H3,(H,39,40)
InChIKeyHMEWRTFCDBPGQS-UHFFFAOYSA-N
MW568.68 g/mol
LogP8.83
Rot. Bonds4

About 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (PubChem CID 75593404) has the molecular formula C33H39F3N2O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
PubChem CID75593404
Molecular FormulaC33H39F3N2O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC Name1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-n3c(C(F)(F)F)nc4cc(C(=O)O)ccc43)c(OC3CCCC4CCCCC43)cc21
InChIInChI=1S/C33H39F3N2O3/c1-31(2)14-15-32(3,4)23-18-28(41-27-11-7-9-19-8-5-6-10-21(19)27)26(17-22(23)31)38-25-13-12-20(29(39)40)16-24(25)37-30(38)33(34,35)36/h12-13,16-19,21,27H,5-11,14-15H2,1-4H3,(H,39,40)
InChIKeyHMEWRTFCDBPGQS-UHFFFAOYSA-N
XLogP8.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (CID 75593404) is 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is CC1(C)CCC(C)(C)c2cc(-n3c(C(F)(F)F)nc4cc(C(=O)O)ccc43)c(OC3CCCC4CCCCC43)cc21.
What is the InChIKey of 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The InChIKey is HMEWRTFCDBPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O3/c1-31(2)14-15-32(3,4)23-18-28(41-27-11-7-9-19-8-5-6-10-21(19)27)26(17-22(23)31)38-25-13-12-20(29(39)40)16-24(25)37-30(38)33(34,35)36/h12-13,16-19,21,27H,5-11,14-15H2,1-4H3,(H,39,40).
What are the key properties of 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid has a molecular weight of 568.68 g/mol, XLogP of 8.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 75593404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).