2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate
C39H50F4N4O4 — CID 160697778
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate
SMILESCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1.COC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1
InChIInChI=1S/C20H26F2N2O2.C19H24F2N2O2/c1-19(2,3)18-23-15-11-14(17(25)26-4)5-6-16(15)24(18)12-13-7-9-20(21,22)10-8-13;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h5-6,11,13H,7-10,12H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyRQFFVQOBQVTLBN-UHFFFAOYSA-N
MW714.85 g/mol
LogP9.80
Rot. Bonds6
About 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate (PubChem CID 160697778) has the molecular formula C39H50F4N4O4 and a molecular weight of 714.85 g/mol. Its IUPAC name is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate |
|---|---|
| PubChem CID | 160697778 |
| Molecular Formula | C39H50F4N4O4 |
| Molecular Weight | 714.85 g/mol |
| Exact Mass | 714.38 |
| IUPAC Name | 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate |
| SMILES | CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1.COC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1 |
| InChI | InChI=1S/C20H26F2N2O2.C19H24F2N2O2/c1-19(2,3)18-23-15-11-14(17(25)26-4)5-6-16(15)24(18)12-13-7-9-20(21,22)10-8-13;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h5-6,11,13H,7-10,12H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3,(H,24,25) |
| InChIKey | RQFFVQOBQVTLBN-UHFFFAOYSA-N |
| XLogP | 9.80 |
| TPSA | 99.24 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 714.85 |
| LogP ≤ 5 | 9.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate (CID 160697778) is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate is CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1.COC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1.
What is the InChIKey of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is RQFFVQOBQVTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O2.C19H24F2N2O2/c1-19(2,3)18-23-15-11-14(17(25)26-4)5-6-16(15)24(18)12-13-7-9-20(21,22)10-8-13;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h5-6,11,13H,7-10,12H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3,(H,24,25).
What are the key properties of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate?
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 714.85 g/mol, XLogP of 9.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 160697778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160697778 — identifiers, structure, computed properties (public domain)
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