1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide

C27H27F3N6O3 — CID 135355636

About 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide

1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide (PubChem CID 135355636) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide
• PubChem CID: 135355636
• Molecular Formula: C27H27F3N6O3
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CC(NC(=O)C(F)(F)F)CC(C(N)=O)C4)ccc3n2C)cc2ccccc21
• InChI: InChI=1S/C27H27F3N6O3/c1-3-36-20-7-5-4-6-15(20)12-22(36)24-33-19-11-16(8-9-21(19)34(24)2)25(38)35-13-17(23(31)37)10-18(14-35)32-26(39)27(28,29)30/h4-9,11-12,17-18H,3,10,13-14H2,1-2H3,(H2,31,37)(H,32,39)
• InChIKey: YJDDDRLCYJOYST-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 115.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide?

The IUPAC name of 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide (CID 135355636) is 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide.

What is the SMILES notation for 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide?

The canonical SMILES for 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide is CCn1c(-c2nc3cc(C(=O)N4CC(NC(=O)C(F)(F)F)CC(C(N)=O)C4)ccc3n2C)cc2ccccc21.

What is the InChIKey of 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide?

The InChIKey is YJDDDRLCYJOYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-3-36-20-7-5-4-6-15(20)12-22(36)24-33-19-11-16(8-9-21(19)34(24)2)25(38)35-13-17(23(31)37)10-18(14-35)32-26(39)27(28,29)30/h4-9,11-12,17-18H,3,10,13-14H2,1-2H3,(H2,31,37)(H,32,39).

What are the key properties of 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide?

1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide has a molecular weight of 540.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide is sourced from PubChem (CID 135355636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).