methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate

C28H34F3N3O4 — CID 118310546

About methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate

methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (PubChem CID 118310546) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
• PubChem CID: 118310546
• Molecular Formula: C28H34F3N3O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
• SMILES: COC(=O)CCc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC
• InChI: InChI=1S/C28H34F3N3O4/c1-17-12-20(16-27(2,3)15-17)34-23-14-24(36-4)18(6-11-25(35)37-5)13-22(23)33-26(34)32-19-7-9-21(10-8-19)38-28(29,30)31/h7-10,13-14,17,20H,6,11-12,15-16H2,1-5H3,(H,32,33)/t17-,20+/m0/s1
• InChIKey: LTABNFUFNXASOF-FXAWDEMLSA-N
• XLogP: 7.18
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?

The IUPAC name of methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (CID 118310546) is methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.

What is the SMILES notation for methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?

The canonical SMILES for methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is COC(=O)CCc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC.

What is the InChIKey of methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?

The InChIKey is LTABNFUFNXASOF-FXAWDEMLSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-17-12-20(16-27(2,3)15-17)34-23-14-24(36-4)18(6-11-25(35)37-5)13-22(23)33-26(34)32-19-7-9-21(10-8-19)38-28(29,30)31/h7-10,13-14,17,20H,6,11-12,15-16H2,1-5H3,(H,32,33)/t17-,20+/m0/s1.

What are the key properties of methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?

methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate has a molecular weight of 533.59 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is sourced from PubChem (CID 118310546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).