ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate

C39H43F3N4O8 — CID 68703042

About ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate

ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate (PubChem CID 68703042) has the molecular formula C39H43F3N4O8 and a molecular weight of 752.79 g/mol. Its IUPAC name is ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate
• PubChem CID: 68703042
• Molecular Formula: C39H43F3N4O8
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.30
• IUPAC Name: ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2ccc(OC3CCN(CC(O)(c4cn(Cc5ccccc5)c5cc([N+](=O)[O-])ccc45)C(F)(F)F)CC3)c(OC)c2)CC1
• InChI: InChI=1S/C39H43F3N4O8/c1-3-53-37(48)27-13-19-44(20-14-27)36(47)28-9-12-34(35(21-28)52-2)54-30-15-17-43(18-16-30)25-38(49,39(40,41)42)32-24-45(23-26-7-5-4-6-8-26)33-22-29(46(50)51)10-11-31(32)33/h4-12,21-22,24,27,30,49H,3,13-20,23,25H2,1-2H3
• InChIKey: ORZZNMKARCZRKU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 136.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate (CID 68703042) is ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(OC3CCN(CC(O)(c4cn(Cc5ccccc5)c5cc([N+](=O)[O-])ccc45)C(F)(F)F)CC3)c(OC)c2)CC1.

What is the InChIKey of ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate?

The InChIKey is ORZZNMKARCZRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N4O8/c1-3-53-37(48)27-13-19-44(20-14-27)36(47)28-9-12-34(35(21-28)52-2)54-30-15-17-43(18-16-30)25-38(49,39(40,41)42)32-24-45(23-26-7-5-4-6-8-26)33-22-29(46(50)51)10-11-31(32)33/h4-12,21-22,24,27,30,49H,3,13-20,23,25H2,1-2H3.

What are the key properties of ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate?

ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate has a molecular weight of 752.79 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxybenzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 68703042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).