(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate

C33H38F3N3O4 — CID 87835645

About (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate

(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate (PubChem CID 87835645) has the molecular formula C33H38F3N3O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate
• PubChem CID: 87835645
• Molecular Formula: C33H38F3N3O4
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.28
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate
• SMILES: CN(CC1CCCCN1C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)OC(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C33H38F3N3O4/c1-37-18-10-9-15-25(37)20-38(2)28(40)21-39-27-19-24(31(41)43-32(42)33(34,35)36)16-17-26(27)29(22-11-5-3-6-12-22)30(39)23-13-7-4-8-14-23/h4,7-8,13-14,16-17,19,22,25H,3,5-6,9-12,15,18,20-21H2,1-2H3
• InChIKey: TUDKYZBYFCOZKW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate (CID 87835645) is (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate is CN(CC1CCCCN1C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)OC(=O)C(F)(F)F)cc21.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

The InChIKey is TUDKYZBYFCOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O4/c1-37-18-10-9-15-25(37)20-38(2)28(40)21-39-27-19-24(31(41)43-32(42)33(34,35)36)16-17-26(27)29(22-11-5-3-6-12-22)30(39)23-13-7-4-8-14-23/h4,7-8,13-14,16-17,19,22,25H,3,5-6,9-12,15,18,20-21H2,1-2H3.

What are the key properties of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate?

(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate has a molecular weight of 597.68 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate is sourced from PubChem (CID 87835645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).