methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate

C27H30F3N3O2 — CID 139419652

About methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate

methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate (PubChem CID 139419652) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate
• PubChem CID: 139419652
• Molecular Formula: C27H30F3N3O2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.23
• IUPAC Name: methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc2c(c1)nc(Nc1ccc(C(F)(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1
• InChI: InChI=1S/C27H30F3N3O2/c1-17-13-21(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-20-9-7-19(8-10-20)27(28,29)30/h5-12,14,17,21H,13,15-16H2,1-4H3,(H,31,32)/b12-6+/t17-,21?/m0/s1
• InChIKey: XHSKBCBUQNRTES-VUIOXFFPSA-N
• XLogP: 7.37
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate (CID 139419652) is methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)nc(Nc1ccc(C(F)(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1.

What is the InChIKey of methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate?

The InChIKey is XHSKBCBUQNRTES-VUIOXFFPSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-17-13-21(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-20-9-7-19(8-10-20)27(28,29)30/h5-12,14,17,21H,13,15-16H2,1-4H3,(H,31,32)/b12-6+/t17-,21?/m0/s1.

What are the key properties of methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate?

methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate has a molecular weight of 485.55 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 139419652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).