6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

C26H30F3N3O4 — CID 134607607

IUPAC6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C26H30F3N3O4/c1-14(2)18-10-5-15(3)11-21(18)32-22-13-23(35-4)19(24(33)34)12-20(22)31-25(32)30-16-6-8-17(9-7-16)36-26(27,28)29/h6-9,12-15,18,21H,5,10-11H2,1-4H3,(H,30,31)(H,33,34)/t15-,18+,21-/m1/s1
InChIKeyFMRRMUGMYZFHDI-FYINFDKHSA-N
MW505.54 g/mol
LogP7.02
Rot. Bonds7

About 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (PubChem CID 134607607) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
PubChem CID134607607
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C26H30F3N3O4/c1-14(2)18-10-5-15(3)11-21(18)32-22-13-23(35-4)19(24(33)34)12-20(22)31-25(32)30-16-6-8-17(9-7-16)36-26(27,28)29/h6-9,12-15,18,21H,5,10-11H2,1-4H3,(H,30,31)(H,33,34)/t15-,18+,21-/m1/s1
InChIKeyFMRRMUGMYZFHDI-FYINFDKHSA-N
XLogP7.02
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 ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The IUPAC name of 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (CID 134607607) is 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The InChIKey is FMRRMUGMYZFHDI-FYINFDKHSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-14(2)18-10-5-15(3)11-21(18)32-22-13-23(35-4)19(24(33)34)12-20(22)31-25(32)30-16-6-8-17(9-7-16)36-26(27,28)29/h6-9,12-15,18,21H,5,10-11H2,1-4H3,(H,30,31)(H,33,34)/t15-,18+,21-/m1/s1.
What are the key properties of 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid has a molecular weight of 505.54 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134607607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).