3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid

C29H35F3N4O3 — CID 68680874

About 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid

3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 68680874) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68680874
• Molecular Formula: C29H35F3N4O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(N(C)C(=O)C=Cc2cc(C(C)(C)C)cc3ncn(-c4ccccc4)c23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N4O.C2HF3O2/c1-27(2,3)21-17-20(11-12-25(32)30(5)22-13-15-29(4)16-14-22)26-24(18-21)28-19-31(26)23-9-7-6-8-10-23;3-2(4,5)1(6)7/h6-12,17-19,22H,13-16H2,1-5H3;(H,6,7)
• InChIKey: HUAYRVKPONIXLO-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.52
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 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid (CID 68680874) is 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid is CN1CCC(N(C)C(=O)C=Cc2cc(C(C)(C)C)cc3ncn(-c4ccccc4)c23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is HUAYRVKPONIXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O.C2HF3O2/c1-27(2,3)21-17-20(11-12-25(32)30(5)22-13-15-29(4)16-14-22)26-24(18-21)28-19-31(26)23-9-7-6-8-10-23;3-2(4,5)1(6)7/h6-12,17-19,22H,13-16H2,1-5H3;(H,6,7).

What are the key properties of 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?

3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.62 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-tert-butyl-3-phenylbenzimidazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68680874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).